4-(2-azanyl-7-chloranyl-quinolin-4-yl)-N-(2-sulfanylideneazepan-3-yl)piperazine-1-carboxamide

Systemtic Name: 4-(2-azanyl-7-chloranyl-quinolin-4-yl)-N-(2-sulfanylideneazepan-3-yl)piperazine-1-carboxamide Openeye Name: 4-(2-amino-7-chloro-4-quinolyl)-N-(2-thioxoazepan-3-yl)piperazine-1-carboxamide CAS Name: 4-(2-amino-7-chloro-4-quinolinyl)-N-(2-sulfanylidene-3-azepanyl)-1-piperazinecarboxamide IUPAC Name: 4-(2-amino-7-chloroquinolin-4-yl)-N-(2-sulfanylideneazepan-3-yl)piperazine-1-carboxamide Traditional Name: 4-(2-amino-7-chloro-4-quinolyl)-N-(2-thioxoazepan-3-yl)piperazine-1-carboxamide Formula: C20H25ClN6OS MolecularWeight: 432.9701

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Descriptors Computed from Structure

Canonical SMILES:

C1CCNC(=S)C(C1)NC(=O)N2CCN(CC2)C3=CC(=NC4=C3C=CC(=C4)Cl)N

Isomeric SMILES

C1CCNC(=S)C(C1)NC(=O)N2CCN(CC2)C3=CC(=NC4=C3C=CC(=C4)Cl)N

InChI

InChI=1S/C20H25ClN6OS/c21-13-4-5-14-16(11-13)24-18(22)12-17(14)26-7-9-27(10-8-26)20(28)25-15-3-1-2-6-23-19(15)29/h4-5,11-12,15H,1-3,6-10H2,(H2,22,24)(H,23,29)(H,25,28)