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

Systemtic Name: 2-(3-azanyl-5-phenethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(azepan-1-ylsulfonyl)phenyl]propanamide Openeye Name: 2-(3-amino-5-phenethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(azepan-1-ylsulfonyl)phenyl]propanamide CAS Name: 2-[3-amino-5-(phenethylthio)-1,2,4-triazol-4-yl]-N-[4-(1-azepanylsulfonyl)phenyl]propanamide IUPAC Name: 2-(3-amino-5-phenethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(azepan-1-ylsulfonyl)phenyl]propanamide Traditional Name: 2-[3-amino-5-(phenethylthio)-1,2,4-triazol-4-yl]-N-[4-(azepan-1-ylsulfonyl)phenyl]propionamide Formula: C25H32N6O3S2 MolecularWeight: 528.68998

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H32N6O3S2/c1-19(31-24(26)28-29-25(31)35-18-15-20-9-5-4-6-10-20)23(32)27-21-11-13-22(14-12-21)36(33,34)30-16-7-2-3-8-17-30/h4-6,9-14,19H,2-3,7-8,15-18H2,1H3,(H2,26,28)(H,27,32)