2-(3-azanyl-5-phenethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(azepan-1-ylsulfonyl)phenyl]butanamide

Systemtic Name: 2-(3-azanyl-5-phenethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(azepan-1-ylsulfonyl)phenyl]butanamide Openeye Name: 2-(3-amino-5-phenethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(azepan-1-ylsulfonyl)phenyl]butanamide CAS Name: 2-[3-amino-5-(phenethylthio)-1,2,4-triazol-4-yl]-N-[4-(1-azepanylsulfonyl)phenyl]butanamide IUPAC Name: 2-(3-amino-5-phenethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(azepan-1-ylsulfonyl)phenyl]butanamide Traditional Name: 2-[3-amino-5-(phenethylthio)-1,2,4-triazol-4-yl]-N-[4-(azepan-1-ylsulfonyl)phenyl]butyramide Formula: C26H34N6O3S2 MolecularWeight: 542.71656

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2)N3C(=NN=C3SCCC4=CC=CC=C4)N

Isomeric SMILES

CCC(C(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2)N3C(=NN=C3SCCC4=CC=CC=C4)N

InChI

InChI=1S/C26H34N6O3S2/c1-2-23(32-25(27)29-30-26(32)36-19-16-20-10-6-5-7-11-20)24(33)28-21-12-14-22(15-13-21)37(34,35)31-17-8-3-4-9-18-31/h5-7,10-15,23H,2-4,8-9,16-19H2,1H3,(H2,27,29)(H,28,33)