N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-{[4-methyl-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-methyl-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-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Compound characteristics
| Compound ID: | J031-2038 |
| Compound Name: | N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide |
| Molecular Weight: | 416.52 |
| Molecular Formula: | C19 H20 N4 O3 S2 |
| Smiles: | Cn1c(c2cccs2)nnc1SCC(NCc1ccc2c(c1)OCCCO2)=O |
| Stereo: | ACHIRAL |
| logP: | 2.1382 |
| logD: | 2.1381 |
| logSw: | -2.7657 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 66.695 |
| InChI Key: | ABDWHOFKLUFIDN-UHFFFAOYSA-N |