N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-{[4-ethyl-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-ethyl-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-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Compound characteristics
| Compound ID: | J031-1401 |
| Compound Name: | N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-{[4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide |
| Molecular Weight: | 430.55 |
| Molecular Formula: | C20 H22 N4 O3 S2 |
| Smiles: | CCn1c(c2cccs2)nnc1SCC(NCc1ccc2c(c1)OCCCO2)=O |
| Stereo: | ACHIRAL |
| logP: | 2.7527 |
| logD: | 2.7523 |
| logSw: | -3.061 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 65.609 |
| InChI Key: | IDEYSWCGNJLHPZ-UHFFFAOYSA-N |