N-{[4-(2,5-dimethoxyphenyl)-5-({2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide
Chemical Structure Depiction of
N-{[4-(2,5-dimethoxyphenyl)-5-({2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide
N-{[4-(2,5-dimethoxyphenyl)-5-({2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide
Compound characteristics
| Compound ID: | A0062237 |
| Compound Name: | N-{[4-(2,5-dimethoxyphenyl)-5-({2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide |
| Molecular Weight: | 643.76 |
| Molecular Formula: | C27 H29 N7 O6 S3 |
| Smiles: | COc1ccc(c(c1)n1c(CNC(c2ccc(cc2)S(N2CCCC2)(=O)=O)=O)nnc1SCC(Nc1nccs1)=O)OC |
| Stereo: | ACHIRAL |
| logP: | 2.6167 |
| logD: | 2.6163 |
| logSw: | -3.2612 |
| Hydrogen bond acceptors count: | 15 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 130.952 |
| InChI Key: | HXJQBZIKDLIHOL-UHFFFAOYSA-N |