[2-[(1-cyanocyclohexyl)-methyl-amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate

Systemtic Name: [2-[(1-cyanocyclohexyl)-methyl-amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate Openeye Name: [2-[(1-cyanocyclohexyl)-methyl-amino]-2-oxo-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate CAS Name: 4-(1,3-benzothiazol-2-yl)butanoic acid [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] ester IUPAC Name: [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-yl)butyric acid [2-[(1-cyanocyclohexyl)-methyl-amino]-2-keto-ethyl] ester Formula: C21H25N3O3S MolecularWeight: 399.5065

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Descriptors Computed from Structure

Canonical SMILES:

CN(C(=O)COC(=O)CCCC1=NC2=CC=CC=C2S1)C3(CCCCC3)C#N

Isomeric SMILES

CN(C(=O)COC(=O)CCCC1=NC2=CC=CC=C2S1)C3(CCCCC3)C#N

InChI

InChI=1S/C21H25N3O3S/c1-24(21(15-22)12-5-2-6-13-21)19(25)14-27-20(26)11-7-10-18-23-16-8-3-4-9-17(16)28-18/h3-4,8-9H,2,5-7,10-14H2,1H3