3-({[3-(methylsulfanyl)phenyl]carbamothioyl}amino)-N-[(oxolan-2-yl)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-(methylsulfanyl)phenyl]carbamothioyl}amino)-N-[(oxolan-2-yl)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-(methylsulfanyl)phenyl]carbamothioyl}amino)-N-[(oxolan-2-yl)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: | K784-9059 |
Compound Name: | 3-({[3-(methylsulfanyl)phenyl]carbamothioyl}amino)-N-[(oxolan-2-yl)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: | 589.78 |
Molecular Formula: | C31 H35 N5 O3 S2 |
Smiles: | CSc1cccc(c1)NC(Nc1cc(ccc1N1CC2CC(C1)C1=CC=CC(N1C2)=O)C(NCC1CCCO1)=O)=S |
Stereo: | MIXTURE OF STEREOISOMERS |
logP: | 4.742 |
logD: | 4.7419 |
logSw: | -4.5708 |
Hydrogen bond acceptors count: | 8 |
Hydrogen bond donors count: | 3 |
Polar surface area: | 70.281 |
InChI Key: | IBPYVNJIGBEXBF-UHFFFAOYSA-N |