2-amino-4-(2H-1,3-benzodioxol-5-yl)-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)-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)-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: | 8016-5177 |
| Compound Name: | 2-amino-4-(2H-1,3-benzodioxol-5-yl)-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: | 467.57 |
| Molecular Formula: | C22 H21 N5 O3 S2 |
| Smiles: | CC(C)Sc1nnc(N2C3CCCC(C=3C(C(C#N)=C2N)c2ccc3c(c2)OCO3)=O)s1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.6201 |
| logD: | 3.6201 |
| logSw: | -3.9782 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 92.172 |
| InChI Key: | GJQMJECSQMSCTH-SFHVURJKSA-N |