1-[2-[5-chloranyl-1-(phenylmethyl)benzimidazol-2-yl]sulfanylethanoyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[2-[5-chloranyl-1-(phenylmethyl)benzimidazol-2-yl]sulfanylethanoyl]piperidine-4-carboxylic acid Openeye Name: 1-[2-(1-benzyl-5-chloro-benzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylic acid CAS Name: 1-[2-[[5-chloro-1-(phenylmethyl)-2-benzimidazolyl]thio]-1-oxoethyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylic acid Traditional Name: 1-[2-[(1-benzyl-5-chloro-benzimidazol-2-yl)thio]acetyl]isonipecotic acid Formula: C22H22ClN3O3S MolecularWeight: 443.94638

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)O)C(=O)CSC2=NC3=C(N2CC4=CC=CC=C4)C=CC(=C3)Cl

Isomeric SMILES

C1CN(CCC1C(=O)O)C(=O)CSC2=NC3=C(N2CC4=CC=CC=C4)C=CC(=C3)Cl

InChI

InChI=1S/C22H22ClN3O3S/c23-17-6-7-19-18(12-17)24-22(26(19)13-15-4-2-1-3-5-15)30-14-20(27)25-10-8-16(9-11-25)21(28)29/h1-7,12,16H,8-11,13-14H2,(H,28,29)