N-[(2H-1,3-benzodioxol-5-yl)methyl]-N-[2-oxo-2-{[(oxolan-2-yl)methyl]amino}-1-(pyridin-4-yl)ethyl]-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)methyl]-N-[2-oxo-2-{[(oxolan-2-yl)methyl]amino}-1-(pyridin-4-yl)ethyl]-2-(1,1,3-trioxo-1,3-dihydro-2H-1lambda~6~,2-benzothiazol-2-yl)acetamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]-N-[2-oxo-2-{[(oxolan-2-yl)methyl]amino}-1-(pyridin-4-yl)ethyl]-2-(1,1,3-trioxo-1,3-dihydro-2H-1lambda~6~,2-benzothiazol-2-yl)acetamide
Compound characteristics
| Compound ID: | D092-0092 |
| Compound Name: | N-[(2H-1,3-benzodioxol-5-yl)methyl]-N-[2-oxo-2-{[(oxolan-2-yl)methyl]amino}-1-(pyridin-4-yl)ethyl]-2-(1,1,3-trioxo-1,3-dihydro-2H-1lambda~6~,2-benzothiazol-2-yl)acetamide |
| Molecular Weight: | 592.63 |
| Molecular Formula: | C29 H28 N4 O8 S |
| Smiles: | C1CC(CNC(C(c2ccncc2)N(Cc2ccc3c(c2)OCO3)C(CN2C(c3ccccc3S2(=O)=O)=O)=O)=O)OC1 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 0.8238 |
| logD: | 0.8117 |
| logSw: | -2.3507 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 119.463 |
| InChI Key: | LWMAAAYQNXZTOO-UHFFFAOYSA-N |