N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-({4-methyl-5-[1-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
Chemical Structure Depiction of
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-({4-methyl-5-[1-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-({4-methyl-5-[1-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
Compound characteristics
| Compound ID: | J039-0124 |
| Compound Name: | N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-({4-methyl-5-[1-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide |
| Molecular Weight: | 508.62 |
| Molecular Formula: | C24 H24 N6 O3 S2 |
| Smiles: | CC(c1nnc(n1C)SCC(Nc1c(C#N)c2CCCCc2s1)=O)N1C(COc2ccccc12)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.6618 |
| logD: | 1.6048 |
| logSw: | -3.246 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 88.414 |
| InChI Key: | ISYSWJPOQSTLFQ-AWEZNQCLSA-N |