(3S)-N-[2-(4-methoxyphenyl)phenyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-carboxamide

Systemtic Name: (3S)-N-[2-(4-methoxyphenyl)phenyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-carboxamide Openeye Name: (3S)-N-[2-(4-methoxyphenyl)phenyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-carboxamide CAS Name: (3S)-N-[2-(4-methoxyphenyl)phenyl]-1-[[2-(methylthio)-5-pyrimidinyl]methyl]-3-piperidin-1-iumcarboxamide IUPAC Name: (3S)-N-[2-(4-methoxyphenyl)phenyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-carboxamide Traditional Name: (3S)-N-[2-(4-methoxyphenyl)phenyl]-1-[[2-(methylthio)pyrimidin-5-yl]methyl]piperidin-1-ium-3-carboxamide Formula: C25H29N4O2S+ MolecularWeight: 449.58836

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2=CC=CC=C2NC(=O)C3CCC[NH+](C3)CC4=CN=C(N=C4)SC

Isomeric SMILES

COC1=CC=C(C=C1)C2=CC=CC=C2NC(=O)[C@H]3CCC[NH+](C3)CC4=CN=C(N=C4)SC

InChI

InChI=1S/C25H28N4O2S/c1-31-21-11-9-19(10-12-21)22-7-3-4-8-23(22)28-24(30)20-6-5-13-29(17-20)16-18-14-26-25(32-2)27-15-18/h3-4,7-12,14-15,20H,5-6,13,16-17H2,1-2H3,(H,28,30)/p+1/t20-/m0/s1