(phenylmethyl) 2-[4-[(5-cyano-6-methylsulfanyl-pyridin-2-yl)methyl]-1,4-diazepan-1-yl]ethanoate

Systemtic Name: (phenylmethyl) 2-[4-[(5-cyano-6-methylsulfanyl-pyridin-2-yl)methyl]-1,4-diazepan-1-yl]ethanoate Openeye Name: benzyl 2-[4-[(5-cyano-6-methylsulfanyl-2-pyridyl)methyl]-1,4-diazepan-1-yl]acetate CAS Name: 2-[4-[[5-cyano-6-(methylthio)-2-pyridinyl]methyl]-1,4-diazepan-1-yl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[4-[(5-cyano-6-methylsulfanylpyridin-2-yl)methyl]-1,4-diazepan-1-yl]acetate Traditional Name: 2-[4-[[5-cyano-6-(methylthio)-2-pyridyl]methyl]-1,4-diazepan-1-yl]acetic acid benzyl ester Formula: C22H26N4O2S MolecularWeight: 410.53244

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=CC(=N1)CN2CCCN(CC2)CC(=O)OCC3=CC=CC=C3)C#N

Isomeric SMILES

CSC1=C(C=CC(=N1)CN2CCCN(CC2)CC(=O)OCC3=CC=CC=C3)C#N

InChI

InChI=1S/C22H26N4O2S/c1-29-22-19(14-23)8-9-20(24-22)15-25-10-5-11-26(13-12-25)16-21(27)28-17-18-6-3-2-4-7-18/h2-4,6-9H,5,10-13,15-17H2,1H3