ethanedioic acid; [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-pyridin-3-yl-methanone

Systemtic Name: ethanedioic acid; [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-pyridin-3-yl-methanone Openeye Name: [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(3-pyridyl)methanone; oxalic acid CAS Name: [4-[[4-(methylthio)phenyl]methyl]-1-piperazinyl]-(3-pyridinyl)methanone; oxalic acid IUPAC Name: [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone; oxalic acid Traditional Name: [4-[4-(methylthio)benzyl]piperazino]-(3-pyridyl)methanone; oxalic acid Formula: C20H23N3O5S MolecularWeight: 417.47872

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H21N3OS.C2H2O4/c1-23-17-6-4-15(5-7-17)14-20-9-11-21(12-10-20)18(22)16-3-2-8-19-13-16;3-1(4)2(5)6/h2-8,13H,9-12,14H2,1H3;(H,3,4)(H,5,6)