N-[2-(3,4-dimethoxyphenyl)ethyl]-3-({[3-(methylsulfanyl)phenyl]carbamothioyl}amino)-4-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)benzamide
Chemical Structure Depiction of
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-({[3-(methylsulfanyl)phenyl]carbamothioyl}amino)-4-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)benzamide
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-({[3-(methylsulfanyl)phenyl]carbamothioyl}amino)-4-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)benzamide
Compound characteristics
| Compound ID: | K784-9065 |
| Compound Name: | N-[2-(3,4-dimethoxyphenyl)ethyl]-3-({[3-(methylsulfanyl)phenyl]carbamothioyl}amino)-4-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)benzamide |
| Molecular Weight: | 669.87 |
| Molecular Formula: | C36 H39 N5 O4 S2 |
| Smiles: | COc1ccc(CCNC(c2ccc(c(c2)NC(Nc2cccc(c2)SC)=S)N2CC3CC(C2)C2=CC=CC(N2C3)=O)=O)cc1OC |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 5.642 |
| logD: | 5.642 |
| logSw: | -5.4336 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 76.729 |
| InChI Key: | AFRYPQSHDGWHSO-UHFFFAOYSA-N |