3D structure for 3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL-2-YLPYRIDINE-2-CARBOXAMIDE (DB07903)

11120251
  -OEChem-10051721113D

37 38  0     0  0  0  0  0  0999 V2000
    4.9008   -0.1929    0.7928 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -0.3477    0.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    0.7515   -0.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566    0.0930   -0.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.6163   -0.2114 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -0.5003    0.1479 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550    1.5837   -0.4054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389    1.9673    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    2.5362   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    2.6513    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8382    2.2700    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966    0.4377    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930   -1.2061   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596   -1.3956   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -2.3028    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854   -0.2816   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -3.5753    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860   -3.6772   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567    0.3895    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6388    1.3006    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193    2.1151   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746    2.4491   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100    3.5991   -1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288    2.0065   -2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628    2.5588    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944    2.2102    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769    3.7216    1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4198    1.8031   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0326    3.3480    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2254    1.8878    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907    0.8514   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899   -2.2698    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751   -4.4604    0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003   -4.6469   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864   -1.3944    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742    1.5055    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9221    3.1143   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  2  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 35  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07903

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)C(=O)NC1=C(N=CC=C1)C(=O)NC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N4O2S/c1-14(2,3)12(20)17-9-5-4-6-15-10(9)11(19)18-13-16-7-8-21-13/h4-8H,1-3H3,(H,17,20)(H,16,18,19)

> <INCHI_KEY>
CAVCWRXFMNCBCM-UHFFFAOYSA-N

> <FORMULA>
C14H16N4O2S

> <MOLECULAR_WEIGHT>
304.367

> <EXACT_MASS>
304.099396466

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00045525867484398944

> <JCHEM_AVERAGE_POLARIZABILITY>
31.415131454072835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,2-dimethylpropanamido)-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.6135981003333337

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.535448595123116

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.34152687799249

> <JCHEM_PKA_STRONGEST_BASIC>
0.2029052756555316

> <JCHEM_POLAR_SURFACE_AREA>
83.97999999999999

> <JCHEM_REFRACTIVITY>
82.3097

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL-2-YLPYRIDINE-2-CARBOXAMIDE (DB07903)

Structure for 3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL-2-YLPYRIDINE-2-CARBOXAMIDE (DB07903)