3D structure for 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine (DB08352)

24755476
  -OEChem-10051721193D

41 44  0     0  0  0  0  0  0999 V2000
   -2.4847    0.8705   -1.4064 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438    0.9363   -1.8918 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -2.8559   -0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0135    0.9296   -0.5992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4968   -0.4659    0.5538 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316   -1.6310   -0.2472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1953    0.6097    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -0.1674   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -1.3006    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521   -0.8013    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786    0.4004   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -0.4038   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -1.5619   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -1.9429    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777   -1.7030    1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509   -0.8223   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2252    1.7217    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7563   -0.7314   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    0.5842    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    1.4280   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758    1.1120    1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866   -2.8155   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754    2.7997   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    2.4836    1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100    3.3274    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9223    0.5458    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509    1.5615   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801    0.1003   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888   -2.6393    1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142   -2.2097    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5427    1.8351   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8102    2.6823    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1141    1.5151    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0181   -0.7141   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0315   -1.5390   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6580   -0.9869    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495    0.4719    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800   -3.7522   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    3.4566   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    2.8944    2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760    4.3953    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 16  1  0  0  0  0
  6 22  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08352

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NC1=NC2=C(S1)C=C(C=C2)C1=C(N=CO1)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C19H16FN3OS/c1-11(2)22-19-23-15-8-7-12(9-16(15)25-19)18-17(21-10-24-18)13-5-3-4-6-14(13)20/h3-11H,1-2H3,(H,22,23)

> <INCHI_KEY>
FQYJTHIYAQQJAB-UHFFFAOYSA-N

> <FORMULA>
C19H16FN3OS

> <MOLECULAR_WEIGHT>
353.413

> <EXACT_MASS>
353.099811044

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.833916768648295e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
36.913033999006075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(propan-2-yl)-1,3-benzothiazol-2-amine

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.728778371333333

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.33750887052672

> <JCHEM_PKA_STRONGEST_BASIC>
2.992831814633723

> <JCHEM_POLAR_SURFACE_AREA>
50.95

> <JCHEM_REFRACTIVITY>
96.6669

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-02 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 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine (DB08352)

Structure for 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine (DB08352)