3-(cyclohexylsulfanylmethyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propyl]-1-benzofuran-2-carboxamide

Systemtic Name: 3-(cyclohexylsulfanylmethyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propyl]-1-benzofuran-2-carboxamide Openeye Name: 3-(cyclohexylsulfanylmethyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propyl]benzofuran-2-carboxamide CAS Name: 3-[(cyclohexylthio)methyl]-N-[3-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]propyl]-2-benzofurancarboxamide IUPAC Name: 3-(cyclohexylsulfanylmethyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propyl]-1-benzofuran-2-carboxamide Traditional Name: 3-[(cyclohexylthio)methyl]-N-[3-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]propyl]coumarilamide Formula: C27H36N5O2S+ MolecularWeight: 494.67204

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)SCC2=C(OC3=CC=CC=C32)C(=O)NCCC[NH+]4CCN(CC4)C5=NC=CC=N5

Isomeric SMILES

C1CCC(CC1)SCC2=C(OC3=CC=CC=C32)C(=O)NCCC[NH+]4CCN(CC4)C5=NC=CC=N5

InChI

InChI=1S/C27H35N5O2S/c33-26(28-14-7-15-31-16-18-32(19-17-31)27-29-12-6-13-30-27)25-23(20-35-21-8-2-1-3-9-21)22-10-4-5-11-24(22)34-25/h4-6,10-13,21H,1-3,7-9,14-20H2,(H,28,33)/p+1