N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-{[4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Chemical Structure Depiction of
N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-{[4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-{[4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Compound characteristics
| Compound ID: | J031-1383 |
| Compound Name: | N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-{[4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide |
| Molecular Weight: | 478.59 |
| Molecular Formula: | C24 H22 N4 O3 S2 |
| Smiles: | C1COc2ccc(CNC(CSc3nnc(c4cccs4)n3c3ccccc3)=O)cc2OC1 |
| Stereo: | ACHIRAL |
| logP: | 3.5893 |
| logD: | 3.5893 |
| logSw: | -3.7034 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 66.356 |
| InChI Key: | UJTMROHLFNQDAR-UHFFFAOYSA-N |