N-[2-(phenylmethylsulfanyl)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanamide

Systemtic Name: N-[2-(phenylmethylsulfanyl)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanamide Openeye Name: N-(2-benzylsulfanylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide CAS Name: N-[2-(phenylmethylthio)phenyl]-2-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]acetamide IUPAC Name: N-(2-benzylsulfanylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide Traditional Name: N-[2-(benzylthio)phenyl]-2-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]acetamide Formula: C23H26N5OS+ MolecularWeight: 420.55044

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC(=O)NC2=CC=CC=C2SCC3=CC=CC=C3)C4=NC=CC=N4

Isomeric SMILES

C1CN(CC[NH+]1CC(=O)NC2=CC=CC=C2SCC3=CC=CC=C3)C4=NC=CC=N4

InChI

InChI=1S/C23H25N5OS/c29-22(17-27-13-15-28(16-14-27)23-24-11-6-12-25-23)26-20-9-4-5-10-21(20)30-18-19-7-2-1-3-8-19/h1-12H,13-18H2,(H,26,29)/p+1