rel-(4aR,8aR)-1-ethyl-2,2-dioxo-N-[3-(1H-pyrazol-1-yl)propyl]octahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide
Chemical Structure Depiction of
rel-(4aR,8aR)-1-ethyl-2,2-dioxo-N-[3-(1H-pyrazol-1-yl)propyl]octahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide
rel-(4aR,8aR)-1-ethyl-2,2-dioxo-N-[3-(1H-pyrazol-1-yl)propyl]octahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide
Compound characteristics
| Compound ID: | S762-0139 |
| Compound Name: | rel-(4aR,8aR)-1-ethyl-2,2-dioxo-N-[3-(1H-pyrazol-1-yl)propyl]octahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide |
| Molecular Weight: | 368.5 |
| Molecular Formula: | C17 H28 N4 O3 S |
| Smiles: | [H][C@@]12CCCC[C@]1(CCS(N2CC)(=O)=O)C(NCCCn1cccn1)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.4431 |
| logD: | 0.4431 |
| logSw: | -1.7162 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 70.742 |
| InChI Key: | LLVMGRQANOTBDU-RDJZCZTQSA-N |