methyl 2-(2-{[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate
Chemical Structure Depiction of
methyl 2-(2-{[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate
methyl 2-(2-{[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate
Compound characteristics
| Compound ID: | M459-2849 |
| Compound Name: | methyl 2-(2-{[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate |
| Molecular Weight: | 400.5 |
| Molecular Formula: | C20 H24 N4 O3 S |
| Smiles: | COC(c1ccccc1NC(CSc1nccc(n1)N1CCCCCC1)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.0397 |
| logD: | 4.0267 |
| logSw: | -4.1521 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 64.564 |
| InChI Key: | KMVSXMIVSJFMNZ-UHFFFAOYSA-N |