[1-[(1-cyanocyclohexyl)-methyl-amino]-1-oxidanylidene-propan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboxylate

Systemtic Name: [1-[(1-cyanocyclohexyl)-methyl-amino]-1-oxidanylidene-propan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboxylate Openeye Name: [2-[(1-cyanocyclohexyl)-methyl-amino]-1-methyl-2-oxo-ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboxylate CAS Name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-3-pyridinecarboxylic acid [1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] ester IUPAC Name: [1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboxylate Traditional Name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylthio)nicotinic acid [2-[(1-cyanocyclohexyl)-methyl-amino]-2-keto-1-methyl-ethyl] ester Formula: C25H27N3O5S MolecularWeight: 481.56398

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N(C)C1(CCCCC1)C#N)OC(=O)C2=C(N=CC=C2)SC3=CC4=C(C=C3)OCCO4

Isomeric SMILES

CC(C(=O)N(C)C1(CCCCC1)C#N)OC(=O)C2=C(N=CC=C2)SC3=CC4=C(C=C3)OCCO4

InChI

InChI=1S/C25H27N3O5S/c1-17(23(29)28(2)25(16-26)10-4-3-5-11-25)33-24(30)19-7-6-12-27-22(19)34-18-8-9-20-21(15-18)32-14-13-31-20/h6-9,12,15,17H,3-5,10-11,13-14H2,1-2H3