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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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