tert-butyl 4-[4-(2-quinolin-4-ylsulfanylethanoyl)phenyl]-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-[4-(2-quinolin-4-ylsulfanylethanoyl)phenyl]-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[4-[2-(4-quinolylsulfanyl)acetyl]phenyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[4-[1-oxo-2-(4-quinolinylthio)ethyl]phenyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[4-[2-(4-quinolylthio)acetyl]phenyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C27H31N3O3S MolecularWeight: 477.61834

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CC1)C2=CC=C(C=C2)C(=O)CSC3=CC=NC4=CC=CC=C43

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CC1)C2=CC=C(C=C2)C(=O)CSC3=CC=NC4=CC=CC=C43

InChI

InChI=1S/C27H31N3O3S/c1-27(2,3)33-26(32)30-16-6-15-29(17-18-30)21-11-9-20(10-12-21)24(31)19-34-25-13-14-28-23-8-5-4-7-22(23)25/h4-5,7-14H,6,15-19H2,1-3H3