ethyl 4-[[(3R)-3-(azepan-1-ylcarbonyl)piperidin-1-yl]carbothioylamino]benzoate

Systemtic Name: ethyl 4-[[(3R)-3-(azepan-1-ylcarbonyl)piperidin-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 4-[[(3R)-3-(azepane-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate CAS Name: 4-[[[(3R)-3-[1-azepanyl(oxo)methyl]-1-piperidinyl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[(3R)-3-(azepane-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate Traditional Name: 4-[[(3R)-3-(azepane-1-carbonyl)piperidine-1-carbothioyl]amino]benzoic acid ethyl ester Formula: C22H31N3O3S MolecularWeight: 417.56484

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CCCC(C2)C(=O)N3CCCCCC3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CCC[C@H](C2)C(=O)N3CCCCCC3

InChI

InChI=1S/C22H31N3O3S/c1-2-28-21(27)17-9-11-19(12-10-17)23-22(29)25-15-7-8-18(16-25)20(26)24-13-5-3-4-6-14-24/h9-12,18H,2-8,13-16H2,1H3,(H,23,29)/t18-/m1/s1