(2S)-2-(4-fluorophenyl)-2-[4-(2-methoxy-4-methylsulfanyl-phenyl)carbonylpiperazin-1-yl]ethanenitrile

Systemtic Name: (2S)-2-(4-fluorophenyl)-2-[4-(2-methoxy-4-methylsulfanyl-phenyl)carbonylpiperazin-1-yl]ethanenitrile Openeye Name: (2S)-2-(4-fluorophenyl)-2-[4-(2-methoxy-4-methylsulfanyl-benzoyl)piperazin-1-yl]acetonitrile CAS Name: (2S)-2-(4-fluorophenyl)-2-[4-[[2-methoxy-4-(methylthio)phenyl]-oxomethyl]-1-piperazinyl]acetonitrile IUPAC Name: (2S)-2-(4-fluorophenyl)-2-[4-(2-methoxy-4-methylsulfanylbenzoyl)piperazin-1-yl]acetonitrile Traditional Name: (2S)-2-(4-fluorophenyl)-2-[4-[2-methoxy-4-(methylthio)benzoyl]piperazino]acetonitrile Formula: C21H22FN3O2S MolecularWeight: 399.481683

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)SC)C(=O)N2CCN(CC2)C(C#N)C3=CC=C(C=C3)F

Isomeric SMILES

COC1=C(C=CC(=C1)SC)C(=O)N2CCN(CC2)[C@H](C#N)C3=CC=C(C=C3)F

InChI

InChI=1S/C21H22FN3O2S/c1-27-20-13-17(28-2)7-8-18(20)21(26)25-11-9-24(10-12-25)19(14-23)15-3-5-16(22)6-4-15/h3-8,13,19H,9-12H2,1-2H3/t19-/m1/s1