S-[3-[(2-cyclohexylethylcarbamoylamino)methyl]-4-oxidanylidene-4-(pyridin-4-ylmethylamino)butyl] ethanethioate

Systemtic Name: S-[3-[(2-cyclohexylethylcarbamoylamino)methyl]-4-oxidanylidene-4-(pyridin-4-ylmethylamino)butyl] ethanethioate Openeye Name: S-[3-[(2-cyclohexylethylcarbamoylamino)methyl]-4-oxo-4-(4-pyridylmethylamino)butyl] ethanethioate CAS Name: ethanethioic acid S-[3-[[[(2-cyclohexylethylamino)-oxomethyl]amino]methyl]-4-oxo-4-(pyridin-4-ylmethylamino)butyl] ester IUPAC Name: S-[3-[(2-cyclohexylethylcarbamoylamino)methyl]-4-oxo-4-(pyridin-4-ylmethylamino)butyl] ethanethioate Traditional Name: ethanethioic acid S-[3-[(2-cyclohexylethylcarbamoylamino)methyl]-4-keto-4-(4-pyridylmethylamino)butyl] ester Formula: C22H34N4O3S MolecularWeight: 434.59536

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCC(CNC(=O)NCCC1CCCCC1)C(=O)NCC2=CC=NC=C2

Isomeric SMILES

CC(=O)SCCC(CNC(=O)NCCC1CCCCC1)C(=O)NCC2=CC=NC=C2

InChI

InChI=1S/C22H34N4O3S/c1-17(27)30-14-10-20(21(28)25-15-19-7-11-23-12-8-19)16-26-22(29)24-13-9-18-5-3-2-4-6-18/h7-8,11-12,18,20H,2-6,9-10,13-16H2,1H3,(H,25,28)(H2,24,26,29)