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

Systemtic Name: ethanedioic acid; (4-fluorophenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methanone Openeye Name: (4-fluorophenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methanone; oxalic acid CAS Name: (4-fluorophenyl)-[4-[[4-(methylthio)phenyl]methyl]-1-piperazinyl]methanone; oxalic acid IUPAC Name: (4-fluorophenyl)-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methanone; oxalic acid Traditional Name: (4-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=C(C=C3)F.C(=O)(C(=O)O)O

Isomeric SMILES

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

InChI

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