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

Systemtic Name: ethanedioic acid; (3-fluorophenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methanone Openeye Name: (3-fluorophenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methanone; oxalic acid CAS Name: (3-fluorophenyl)-[4-[[4-(methylthio)phenyl]methyl]-1-piperazinyl]methanone; oxalic acid IUPAC Name: (3-fluorophenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methanone; oxalic acid Traditional Name: (3-fluorophenyl)-[4-[4-(methylthio)benzyl]piperazino]methanone; oxalic acid Formula: C21H23FN2O5S MolecularWeight: 434.481123

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H21FN2OS.C2H2O4/c1-24-18-7-5-15(6-8-18)14-21-9-11-22(12-10-21)19(23)16-3-2-4-17(20)13-16;3-1(4)2(5)6/h2-8,13H,9-12,14H2,1H3;(H,3,4)(H,5,6)