N-[(8-methyl-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-[(8-methyl-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-[(8-methyl-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: | J031-2018 |
| Compound Name: | N-[(8-methyl-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: | 430.55 |
| Molecular Formula: | C20 H22 N4 O3 S2 |
| Smiles: | Cc1cc2c(cc1CNC(CSc1nnc(c3cccs3)n1C)=O)OCCCO2 |
| Stereo: | ACHIRAL |
| logP: | 2.4575 |
| logD: | 2.4574 |
| logSw: | -2.693 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 66.695 |
| InChI Key: | IXXXDFPFZPOOIM-UHFFFAOYSA-N |