N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-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-dihydro-1,4-benzodioxin-2-yl)methyl]-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-dihydro-1,4-benzodioxin-2-yl)methyl]-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: | K784-9072 |
| Compound Name: | N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-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: | 653.82 |
| Molecular Formula: | C35 H35 N5 O4 S2 |
| Smiles: | CSc1cccc(c1)NC(Nc1cc(ccc1N1CC2CC(C1)C1=CC=CC(N1C2)=O)C(NCC1COc2ccccc2O1)=O)=S |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 6.0549 |
| logD: | 6.0548 |
| logSw: | -5.5799 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 77.306 |
| InChI Key: | NGFYYAOMZLUKIS-UHFFFAOYSA-N |