(phenylmethyl) 2-[4-(2-phenylsulfanylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]ethanoate

Systemtic Name: (phenylmethyl) 2-[4-(2-phenylsulfanylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]ethanoate Openeye Name: benzyl 2-[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]acetate CAS Name: 2-[4-[oxo-[2-(phenylthio)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]acetate Traditional Name: 2-[4-[2-(phenylthio)nicotinoyl]-1,4-diazepan-1-yl]acetic acid benzyl ester Formula: C26H27N3O3S MolecularWeight: 461.57588

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2=C(N=CC=C2)SC3=CC=CC=C3)CC(=O)OCC4=CC=CC=C4

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2=C(N=CC=C2)SC3=CC=CC=C3)CC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C26H27N3O3S/c30-24(32-20-21-9-3-1-4-10-21)19-28-15-8-16-29(18-17-28)26(31)23-13-7-14-27-25(23)33-22-11-5-2-6-12-22/h1-7,9-14H,8,15-20H2