ethyl 2-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]carbothioylamino]benzoate

Systemtic Name: ethyl 2-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 2-[[4-[(5-methylisoxazol-3-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate CAS Name: 2-[[[4-[(5-methyl-3-isoxazolyl)methyl]-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 2-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate Traditional Name: 2-[[4-[(5-methylisoxazol-3-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoic acid ethyl ester Formula: C20H26N4O3S MolecularWeight: 402.51044

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=NOC(=C3)C

Isomeric SMILES

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=NOC(=C3)C

InChI

InChI=1S/C20H26N4O3S/c1-3-26-19(25)17-7-4-5-8-18(17)21-20(28)24-10-6-9-23(11-12-24)14-16-13-15(2)27-22-16/h4-5,7-8,13H,3,6,9-12,14H2,1-2H3,(H,21,28)