2-amino-7,7-dimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1-[5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
Chemical Structure Depiction of
2-amino-7,7-dimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1-[5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
2-amino-7,7-dimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1-[5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
Compound characteristics
| Compound ID: | 8015-7133 |
| Compound Name: | 2-amino-7,7-dimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1-[5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile |
| Molecular Weight: | 613.75 |
| Molecular Formula: | C29 H26 F3 N5 O S3 |
| Smiles: | CC1(C)CC2=C(C(C(C#N)=C(N)N2c2nnc(SCc3cccc(c3)C(F)(F)F)s2)c2ccc(cc2)SC)C(C1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 6.3406 |
| logD: | 6.3406 |
| logSw: | -5.7548 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 74.785 |
| InChI Key: | ZYQZTIMLDDBDHI-QHCPKHFHSA-N |