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)-N-(prop-2-en-1-yl)benzamide
Chemical Structure Depiction of
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)-N-(prop-2-en-1-yl)benzamide
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)-N-(prop-2-en-1-yl)benzamide
Compound characteristics
| Compound ID: | K784-9062 |
| Compound Name: | 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)-N-(prop-2-en-1-yl)benzamide |
| Molecular Weight: | 545.73 |
| Molecular Formula: | C29 H31 N5 O2 S2 |
| Smiles: | CSc1cccc(c1)NC(Nc1cc(ccc1N1CC2CC(C1)C1=CC=CC(N1C2)=O)C(NCC=C)=O)=S |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 5.0211 |
| logD: | 5.021 |
| logSw: | -4.7183 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 61.74 |
| InChI Key: | PYXZFNBPARKXHP-UHFFFAOYSA-N |