2-amino-4-(2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-{5-[(propan-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
Chemical Structure Depiction of
2-amino-4-(2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-{5-[(propan-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
2-amino-4-(2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-{5-[(propan-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
Compound characteristics
| Compound ID: | 8016-5157 |
| Compound Name: | 2-amino-4-(2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-{5-[(propan-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile |
| Molecular Weight: | 495.62 |
| Molecular Formula: | C24 H25 N5 O3 S2 |
| Smiles: | CC(C)Sc1nnc(N2C3CC(C)(C)CC(C=3C(C(C#N)=C2N)c2ccc3c(c2)OCO3)=O)s1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.2451 |
| logD: | 4.2451 |
| logSw: | -4.5606 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 92.172 |
| InChI Key: | MWPKUBVKTHSIKD-IBGZPJMESA-N |