2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(thiophen-2-yl)methyl]acetamide
Chemical Structure Depiction of
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(thiophen-2-yl)methyl]acetamide
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(thiophen-2-yl)methyl]acetamide
Compound characteristics
| Compound ID: | J031-0021 |
| Compound Name: | 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(thiophen-2-yl)methyl]acetamide |
| Molecular Weight: | 416.52 |
| Molecular Formula: | C19 H20 N4 O3 S2 |
| Smiles: | Cn1c(c2ccc3c(c2)OCCCO3)nnc1SCC(NCc1cccs1)=O |
| Stereo: | ACHIRAL |
| logP: | 2.4004 |
| logD: | 2.4004 |
| logSw: | -2.7942 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 66.695 |
| InChI Key: | MWBHJWJMQQWRMF-UHFFFAOYSA-N |