N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-{[(3,4-dimethylphenyl)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-[(2H-1,3-benzodioxol-5-yl)methyl]-3-{[(3,4-dimethylphenyl)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-[(2H-1,3-benzodioxol-5-yl)methyl]-3-{[(3,4-dimethylphenyl)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: | K786-0423 |
| Compound Name: | N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-{[(3,4-dimethylphenyl)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: | 621.76 |
| Molecular Formula: | C35 H35 N5 O4 S |
| Smiles: | Cc1ccc(cc1C)NC(Nc1cc(ccc1N1CC2CC(C1)C1=CC=CC(N1C2)=O)C(NCc1ccc2c(c1)OCO2)=O)=S |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 6.631 |
| logD: | 6.631 |
| logSw: | -5.5932 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 78.742 |
| InChI Key: | MMKYKCDVEFTTCN-UHFFFAOYSA-N |