S-[2-[[1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]carbamoyl-phenethyl-amino]ethyl] ethanethioate

Systemtic Name: S-[2-[[1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]carbamoyl-phenethyl-amino]ethyl] ethanethioate Openeye Name: S-[2-[[1-methyl-2-oxo-2-(4-pyridylamino)ethyl]carbamoyl-phenethyl-amino]ethyl] ethanethioate CAS Name: ethanethioic acid S-[2-[[oxo-[[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]amino]methyl]-phenethylamino]ethyl] ester IUPAC Name: S-[2-[[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]carbamoyl-phenethylamino]ethyl] ethanethioate Traditional Name: ethanethioic acid S-[2-[[2-keto-1-methyl-2-(4-pyridylamino)ethyl]carbamoyl-phenethyl-amino]ethyl] ester Formula: C21H26N4O3S MolecularWeight: 414.52114

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=NC=C1)NC(=O)N(CCC2=CC=CC=C2)CCSC(=O)C

Isomeric SMILES

CC(C(=O)NC1=CC=NC=C1)NC(=O)N(CCC2=CC=CC=C2)CCSC(=O)C

InChI

InChI=1S/C21H26N4O3S/c1-16(20(27)24-19-8-11-22-12-9-19)23-21(28)25(14-15-29-17(2)26)13-10-18-6-4-3-5-7-18/h3-9,11-12,16H,10,13-15H2,1-2H3,(H,23,28)(H,22,24,27)