ethanedioic acid; 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-phenyl-ethanone

Systemtic Name: ethanedioic acid; 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-phenyl-ethanone Openeye Name: 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-phenyl-ethanone; oxalic acid CAS Name: 1-[4-[[4-(methylthio)phenyl]methyl]-1-piperazinyl]-2-phenylethanone; oxalic acid IUPAC Name: 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-phenylethanone; oxalic acid Traditional Name: 1-[4-[4-(methylthio)benzyl]piperazino]-2-phenyl-ethanone; oxalic acid Formula: C22H26N2O5S MolecularWeight: 430.51724

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)CN2CCN(CC2)C(=O)CC3=CC=CC=C3.C(=O)(C(=O)O)O

Isomeric SMILES

CSC1=CC=C(C=C1)CN2CCN(CC2)C(=O)CC3=CC=CC=C3.C(=O)(C(=O)O)O

InChI

InChI=1S/C20H24N2OS.C2H2O4/c1-24-19-9-7-18(8-10-19)16-21-11-13-22(14-12-21)20(23)15-17-5-3-2-4-6-17;3-1(4)2(5)6/h2-10H,11-16H2,1H3;(H,3,4)(H,5,6)