ethyl 3-[[4-[3-(3-imidazol-1-ylpropylcarbamoyl)-6-methyl-pyridin-2-yl]piperidin-1-yl]carbothioylamino]butanoate

Systemtic Name: ethyl 3-[[4-[3-(3-imidazol-1-ylpropylcarbamoyl)-6-methyl-pyridin-2-yl]piperidin-1-yl]carbothioylamino]butanoate Openeye Name: ethyl 3-[[4-[3-(3-imidazol-1-ylpropylcarbamoyl)-6-methyl-2-pyridyl]piperidine-1-carbothioyl]amino]butanoate CAS Name: 3-[[[4-[3-[[3-(1-imidazolyl)propylamino]-oxomethyl]-6-methyl-2-pyridinyl]-1-piperidinyl]-sulfanylidenemethyl]amino]butanoic acid ethyl ester IUPAC Name: ethyl 3-[[4-[3-(3-imidazol-1-ylpropylcarbamoyl)-6-methylpyridin-2-yl]piperidine-1-carbothioyl]amino]butanoate Traditional Name: 3-[[4-[3-(3-imidazol-1-ylpropylcarbamoyl)-6-methyl-2-pyridyl]piperidine-1-carbothioyl]amino]butyric acid ethyl ester Formula: C25H36N6O3S MolecularWeight: 500.65674

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC(C)NC(=S)N1CCC(CC1)C2=C(C=CC(=N2)C)C(=O)NCCCN3C=CN=C3

Isomeric SMILES

CCOC(=O)CC(C)NC(=S)N1CCC(CC1)C2=C(C=CC(=N2)C)C(=O)NCCCN3C=CN=C3

InChI

InChI=1S/C25H36N6O3S/c1-4-34-22(32)16-19(3)29-25(35)31-13-8-20(9-14-31)23-21(7-6-18(2)28-23)24(33)27-10-5-12-30-15-11-26-17-30/h6-7,11,15,17,19-20H,4-5,8-10,12-14,16H2,1-3H3,(H,27,33)(H,29,35)