3D structure for N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide (DB06991)

11427975
  -OEChem-10051720543D

46 47  0     1  0  0  0  0  0999 V2000
    2.5081   -1.1319   -0.7014 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -1.1182   -0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3140   -1.2325    0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916   -0.6305   -0.3136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    0.9502    0.1846 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131    0.9714    0.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5494   -2.4392   -0.2612 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729    0.0908    0.1121 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4629   -0.8678    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5645    1.1907   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2133   -1.9844    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189   -0.1742   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    1.0444    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257    2.2849    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    0.0757   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595   -0.1220    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516   -0.0476    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177    2.3591   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -0.0926   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806    1.1929    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392    1.1136    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    3.5501   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1479   -1.2629    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2184   -3.7200   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    0.5498    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3520   -0.3057    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939   -1.3183   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2400   -1.5005   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667    1.7457   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7180    0.7768   -1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410    1.9097   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9639   -1.5758    2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1129   -2.5990    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990   -2.6426    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718   -1.0782    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287    1.8102    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240    3.3172   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0638    1.2722   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    2.0122    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014    3.7187    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    3.5139   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742    4.4215   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6308   -2.4061   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9548   -3.7840    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7197   -3.8257   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680   -4.5057   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 19  2  0  0  0  0
  3 23  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  5 36  1  0  0  0  0
  6 12  2  0  0  0  0
  6 21  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06991

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OYOUIHFZUAKCEF-LLVKDONJSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@](C)(CC)NC1=NC=C(S1)C(=O)NC1=C(C)C=CC(=C1)C(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N4O2S/c1-5-11(3)20-17-19-9-14(24-17)16(23)21-13-8-12(15(22)18-4)7-6-10(13)2/h6-9,11H,5H2,1-4H3,(H,18,22)(H,19,20)(H,21,23)/t11-/m1/s1

> <INCHI_KEY>
OYOUIHFZUAKCEF-LLVKDONJSA-N

> <FORMULA>
C17H22N4O2S

> <MOLECULAR_WEIGHT>
346.447

> <EXACT_MASS>
346.146346658

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.037027885477755e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
38.525782553429096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(2R)-butan-2-yl]amino}-N-[2-methyl-5-(methylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.897034078000001

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.987176565005138

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.67211465547857

> <JCHEM_PKA_STRONGEST_BASIC>
2.0250559087953106

> <JCHEM_POLAR_SURFACE_AREA>
83.12

> <JCHEM_REFRACTIVITY>
98.95879999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide (DB06991)

Structure for N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide (DB06991)