(phenylmethyl) 2-[4-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanoyl]-1,4-diazepan-1-yl]ethanoate

Systemtic Name: (phenylmethyl) 2-[4-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanoyl]-1,4-diazepan-1-yl]ethanoate Openeye Name: benzyl 2-[4-[2-[4-(2-pyridyl)pyrimidin-2-yl]sulfanylacetyl]-1,4-diazepan-1-yl]acetate CAS Name: 2-[4-[1-oxo-2-[[4-(2-pyridinyl)-2-pyrimidinyl]thio]ethyl]-1,4-diazepan-1-yl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[4-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-1,4-diazepan-1-yl]acetate Traditional Name: 2-[4-[2-[[4-(2-pyridyl)pyrimidin-2-yl]thio]acetyl]-1,4-diazepan-1-yl]acetic acid benzyl ester Formula: C25H27N5O3S MolecularWeight: 477.57858

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)CSC2=NC=CC(=N2)C3=CC=CC=N3)CC(=O)OCC4=CC=CC=C4

Isomeric SMILES

C1CN(CCN(C1)C(=O)CSC2=NC=CC(=N2)C3=CC=CC=N3)CC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C25H27N5O3S/c31-23(19-34-25-27-12-10-22(28-25)21-9-4-5-11-26-21)30-14-6-13-29(15-16-30)17-24(32)33-18-20-7-2-1-3-8-20/h1-5,7-12H,6,13-19H2