2-cyano-N~1~-[3-(ethylsulfanyl)-1,2,4-thiadiazol-5-yl]-3-{4-[(2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl}acrylamide
Chemical Structure Depiction of
2-cyano-N~1~-[3-(ethylsulfanyl)-1,2,4-thiadiazol-5-yl]-3-{4-[(2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl}acrylamide
2-cyano-N~1~-[3-(ethylsulfanyl)-1,2,4-thiadiazol-5-yl]-3-{4-[(2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl}acrylamide
Compound characteristics
| Compound ID: | C679-1021 |
| Compound Name: | 2-cyano-N~1~-[3-(ethylsulfanyl)-1,2,4-thiadiazol-5-yl]-3-{4-[(2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl}acrylamide |
| Molecular Weight: | 511.6 |
| Molecular Formula: | C21 H17 N7 O3 S3 |
| Smiles: | CCSc1nc(NC(C(=C/c2ccc(cc2)OCC2=CC(N3C(=N2)SC(C)=N3)=O)\C#N)=O)sn1 |
| Stereo: | ACHIRAL |
| logP: | 3.99 |
| logD: | 3.32 |
| logSw: | -5.11 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 282.22 |
| InChI Key: | JCBOJNSTGZCNEH-UHFFFAOYSA-N |