methyl 4-[2-(N-phenyl-C-piperidin-1-yl-carbonimidoyl)sulfanylethanoylamino]benzoate

Systemtic Name: methyl 4-[2-(N-phenyl-C-piperidin-1-yl-carbonimidoyl)sulfanylethanoylamino]benzoate Openeye Name: methyl 4-[[2-[N-phenyl-C-(1-piperidyl)carbonimidoyl]sulfanylacetyl]amino]benzoate CAS Name: 4-[[1-oxo-2-[[phenylimino(1-piperidinyl)methyl]thio]ethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-(N-phenyl-C-piperidin-1-ylcarbonimidoyl)sulfanylacetyl]amino]benzoate Traditional Name: 4-[[2-[(N-phenyl-C-piperidino-carbonimidoyl)thio]acetyl]amino]benzoic acid methyl ester Formula: C22H25N3O3S MolecularWeight: 411.5172

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=O)CSC(=NC2=CC=CC=C2)N3CCCCC3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=O)CSC(=NC2=CC=CC=C2)N3CCCCC3

InChI

InChI=1S/C22H25N3O3S/c1-28-21(27)17-10-12-19(13-11-17)23-20(26)16-29-22(25-14-6-3-7-15-25)24-18-8-4-2-5-9-18/h2,4-5,8-13H,3,6-7,14-16H2,1H3,(H,23,26)