[2-[(1-cyanocyclohexyl)amino]-2-oxidanylidene-ethyl] 5-(1,3-benzothiazol-2-yl)pentanoate

Systemtic Name: [2-[(1-cyanocyclohexyl)amino]-2-oxidanylidene-ethyl] 5-(1,3-benzothiazol-2-yl)pentanoate Openeye Name: [2-[(1-cyanocyclohexyl)amino]-2-oxo-ethyl] 5-(1,3-benzothiazol-2-yl)pentanoate CAS Name: 5-(1,3-benzothiazol-2-yl)pentanoic acid [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)pentanoate Traditional Name: 5-(1,3-benzothiazol-2-yl)valeric acid [2-[(1-cyanocyclohexyl)amino]-2-keto-ethyl] ester Formula: C21H25N3O3S MolecularWeight: 399.5065

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)(C#N)NC(=O)COC(=O)CCCCC2=NC3=CC=CC=C3S2

Isomeric SMILES

C1CCC(CC1)(C#N)NC(=O)COC(=O)CCCCC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C21H25N3O3S/c22-15-21(12-6-1-7-13-21)24-18(25)14-27-20(26)11-5-4-10-19-23-16-8-2-3-9-17(16)28-19/h2-3,8-9H,1,4-7,10-14H2,(H,24,25)