4-(2-azanyl-7-chloranyl-quinolin-4-yl)-N-[1-(methylcarbamothioyl)-2-oxidanylidene-azepan-3-yl]piperazine-1-carboxamide

Systemtic Name: 4-(2-azanyl-7-chloranyl-quinolin-4-yl)-N-[1-(methylcarbamothioyl)-2-oxidanylidene-azepan-3-yl]piperazine-1-carboxamide Openeye Name: 4-(2-amino-7-chloro-4-quinolyl)-N-[1-(methylcarbamothioyl)-2-oxo-azepan-3-yl]piperazine-1-carboxamide CAS Name: 4-(2-amino-7-chloro-4-quinolinyl)-N-[1-[methylamino(sulfanylidene)methyl]-2-oxo-3-azepanyl]-1-piperazinecarboxamide IUPAC Name: 4-(2-amino-7-chloroquinolin-4-yl)-N-[1-(methylcarbamothioyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide Traditional Name: 4-(2-amino-7-chloro-4-quinolyl)-N-[2-keto-1-(methylthiocarbamoyl)azepan-3-yl]piperazine-1-carboxamide Formula: C22H28ClN7O2S MolecularWeight: 490.02142

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=S)N1CCCCC(C1=O)NC(=O)N2CCN(CC2)C3=CC(=NC4=C3C=CC(=C4)Cl)N

Isomeric SMILES

CNC(=S)N1CCCCC(C1=O)NC(=O)N2CCN(CC2)C3=CC(=NC4=C3C=CC(=C4)Cl)N

InChI

InChI=1S/C22H28ClN7O2S/c1-25-22(33)30-7-3-2-4-16(20(30)31)27-21(32)29-10-8-28(9-11-29)18-13-19(24)26-17-12-14(23)5-6-15(17)18/h5-6,12-13,16H,2-4,7-11H2,1H3,(H2,24,26)(H,25,33)(H,27,32)