3-{[(3,5-dimethylphenyl)carbamothioyl]amino}-N-[(4-methylphenyl)methyl]-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
3-{[(3,5-dimethylphenyl)carbamothioyl]amino}-N-[(4-methylphenyl)methyl]-4-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)benzamide
3-{[(3,5-dimethylphenyl)carbamothioyl]amino}-N-[(4-methylphenyl)methyl]-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: | K784-9130 |
| Compound Name: | 3-{[(3,5-dimethylphenyl)carbamothioyl]amino}-N-[(4-methylphenyl)methyl]-4-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)benzamide |
| Molecular Weight: | 591.78 |
| Molecular Formula: | C35 H37 N5 O2 S |
| Smiles: | Cc1ccc(CNC(c2ccc(c(c2)NC(Nc2cc(C)cc(C)c2)=S)N2CC3CC(C2)C2=CC=CC(N2C3)=O)=O)cc1 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 6.8469 |
| logD: | 6.8468 |
| logSw: | -5.5234 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 61.627 |
| InChI Key: | KATIVXQGKWXVOQ-UHFFFAOYSA-N |