(1R,2R)-N-(cyanomethyl)-2-[[4-(4-piperazin-1-ylphenyl)phenyl]sulfanylmethyl]cyclohexane-1-carboxamide

Systemtic Name: (1R,2R)-N-(cyanomethyl)-2-[[4-(4-piperazin-1-ylphenyl)phenyl]sulfanylmethyl]cyclohexane-1-carboxamide Openeye Name: (1R,2R)-N-(cyanomethyl)-2-[[4-(4-piperazin-1-ylphenyl)phenyl]sulfanylmethyl]cyclohexanecarboxamide CAS Name: (1R,2R)-N-(cyanomethyl)-2-[[[4-[4-(1-piperazinyl)phenyl]phenyl]thio]methyl]-1-cyclohexanecarboxamide IUPAC Name: (1R,2R)-N-(cyanomethyl)-2-[[4-(4-piperazin-1-ylphenyl)phenyl]sulfanylmethyl]cyclohexane-1-carboxamide Traditional Name: (1R,2R)-N-(cyanomethyl)-2-[[[4-(4-piperazinophenyl)phenyl]thio]methyl]cyclohexanecarboxamide Formula: C26H32N4OS MolecularWeight: 448.62348

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C(C1)CSC2=CC=C(C=C2)C3=CC=C(C=C3)N4CCNCC4)C(=O)NCC#N

Isomeric SMILES

C1CC[C@H]([C@@H](C1)CSC2=CC=C(C=C2)C3=CC=C(C=C3)N4CCNCC4)C(=O)NCC#N

InChI

InChI=1S/C26H32N4OS/c27-13-14-29-26(31)25-4-2-1-3-22(25)19-32-24-11-7-21(8-12-24)20-5-9-23(10-6-20)30-17-15-28-16-18-30/h5-12,22,25,28H,1-4,14-19H2,(H,29,31)/t22-,25+/m0/s1