1-[[4-ethyl-5-[2-oxidanylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]azepan-2-one

Systemtic Name: 1-[[4-ethyl-5-[2-oxidanylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]azepan-2-one Openeye Name: 1-[[4-ethyl-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]azepan-2-one CAS Name: 1-[[4-ethyl-5-[[2-oxo-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl]thio]-1,2,4-triazol-3-yl]methyl]-2-azepanone IUPAC Name: 1-[[4-ethyl-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]azepan-2-one Traditional Name: 1-[[4-ethyl-5-[[2-keto-2-[4-(2-pyrimidyl)piperazino]ethyl]thio]-1,2,4-triazol-3-yl]methyl]azepan-2-one Formula: C21H30N8O2S MolecularWeight: 458.5803

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SCC(=O)N2CCN(CC2)C3=NC=CC=N3)CN4CCCCCC4=O

Isomeric SMILES

CCN1C(=NN=C1SCC(=O)N2CCN(CC2)C3=NC=CC=N3)CN4CCCCCC4=O

InChI

InChI=1S/C21H30N8O2S/c1-2-29-17(15-28-10-5-3-4-7-18(28)30)24-25-21(29)32-16-19(31)26-11-13-27(14-12-26)20-22-8-6-9-23-20/h6,8-9H,2-5,7,10-16H2,1H3