2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(thiophen-2-yl)methyl]acetamide
Chemical Structure Depiction of
2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(thiophen-2-yl)methyl]acetamide
2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(thiophen-2-yl)methyl]acetamide
Compound characteristics
| Compound ID: | J031-1713 |
| Compound Name: | 2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(thiophen-2-yl)methyl]acetamide |
| Molecular Weight: | 442.56 |
| Molecular Formula: | C21 H22 N4 O3 S2 |
| Smiles: | C1COc2ccc(cc2OC1)c1nnc(n1C1CC1)SCC(NCc1cccs1)=O |
| Stereo: | ACHIRAL |
| logP: | 3.1453 |
| logD: | 3.1453 |
| logSw: | -3.3122 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 66.521 |
| InChI Key: | WUYZHBPTCYIWAJ-UHFFFAOYSA-N |