2-{[4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]acetamide
Chemical Structure Depiction of
2-{[4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]acetamide
2-{[4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]acetamide
Compound characteristics
| Compound ID: | J031-2001 |
| Compound Name: | 2-{[4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]acetamide |
| Molecular Weight: | 444.57 |
| Molecular Formula: | C21 H24 N4 O3 S2 |
| Smiles: | CCn1c(c2cccs2)nnc1SCC(NCc1cc2c(cc1C)OCCCO2)=O |
| Stereo: | ACHIRAL |
| logP: | 3.0721 |
| logD: | 3.0716 |
| logSw: | -3.1093 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 65.609 |
| InChI Key: | PCOZGNLDNPOFAY-UHFFFAOYSA-N |