N-(2H-1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(1,3-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-2-(1,1,3-trioxo-1,3-dihydro-2H-1lambda~6~,2-benzothiazol-2-yl)acetamide
Chemical Structure Depiction of
N-(2H-1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(1,3-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-2-(1,1,3-trioxo-1,3-dihydro-2H-1lambda~6~,2-benzothiazol-2-yl)acetamide
N-(2H-1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(1,3-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-2-(1,1,3-trioxo-1,3-dihydro-2H-1lambda~6~,2-benzothiazol-2-yl)acetamide
Compound characteristics
| Compound ID: | D092-0107 |
| Compound Name: | N-(2H-1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(1,3-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-2-(1,1,3-trioxo-1,3-dihydro-2H-1lambda~6~,2-benzothiazol-2-yl)acetamide |
| Molecular Weight: | 593.66 |
| Molecular Formula: | C29 H31 N5 O7 S |
| Smiles: | Cc1c(cn(C)n1)C(C(NC1CCCCC1)=O)N(C(CN1C(c2ccccc2S1(=O)=O)=O)=O)c1ccc2c(c1)OCO2 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.1257 |
| logD: | 2.1257 |
| logSw: | -3.0274 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 115.787 |
| InChI Key: | ZQXLMUZKAJRLFB-HHHXNRCGSA-N |