2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,6-dimethylpiperidin-1-yl)ethan-1-one
Chemical Structure Depiction of
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,6-dimethylpiperidin-1-yl)ethan-1-one
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,6-dimethylpiperidin-1-yl)ethan-1-one
Compound characteristics
| Compound ID: | J031-0065 |
| Compound Name: | 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,6-dimethylpiperidin-1-yl)ethan-1-one |
| Molecular Weight: | 416.54 |
| Molecular Formula: | C21 H28 N4 O3 S |
| Smiles: | CC1CCCC(C)N1C(CSc1nnc(c2ccc3c(c2)OCCCO3)n1C)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 2.5652 |
| logD: | 2.5652 |
| logSw: | -2.8092 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 55.821 |
| InChI Key: | OGFLLCIQLBQDDN-UHFFFAOYSA-N |