ethanedioic acid; [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone

Systemtic Name: ethanedioic acid; [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone Openeye Name: [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone; oxalic acid CAS Name: [4-[[4-(methylthio)phenyl]methyl]-1-piperazinyl]-(4-phenylphenyl)methanone; oxalic acid IUPAC Name: [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone; oxalic acid Traditional Name: [4-[4-(methylthio)benzyl]piperazino]-(4-phenylphenyl)methanone; oxalic acid Formula: C27H28N2O5S MolecularWeight: 492.58662

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)CN2CCN(CC2)C(=O)C3=CC=C(C=C3)C4=CC=CC=C4.C(=O)(C(=O)O)O

Isomeric SMILES

CSC1=CC=C(C=C1)CN2CCN(CC2)C(=O)C3=CC=C(C=C3)C4=CC=CC=C4.C(=O)(C(=O)O)O

InChI

InChI=1S/C25H26N2OS.C2H2O4/c1-29-24-13-7-20(8-14-24)19-26-15-17-27(18-16-26)25(28)23-11-9-22(10-12-23)21-5-3-2-4-6-21;3-1(4)2(5)6/h2-14H,15-19H2,1H3;(H,3,4)(H,5,6)