4-(6,7-dimethoxyquinazolin-4-yl)-N-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide dihydrochloride

Systemtic Name: 4-(6,7-dimethoxyquinazolin-4-yl)-N-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide dihydrochloride Openeye Name: 4-(6,7-dimethoxyquinazolin-4-yl)-N-(3-pyridylmethyl)-1,4-diazepane-1-carbothioamide dihydrochloride CAS Name: 4-(6,7-dimethoxy-4-quinazolinyl)-N-(3-pyridinylmethyl)-1,4-diazepane-1-carbothioamide dihydrochloride IUPAC Name: 4-(6,7-dimethoxyquinazolin-4-yl)-N-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide dihydrochloride Traditional Name: 4-(6,7-dimethoxyquinazolin-4-yl)-N-(3-pyridylmethyl)-1,4-diazepane-1-carbothioamide dihydrochloride Formula: C22H28Cl2N6O2S MolecularWeight: 511.46772

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)C(=NC=N2)N3CCCN(CC3)C(=S)NCC4=CN=CC=C4)OC.Cl.Cl

Isomeric SMILES

COC1=C(C=C2C(=C1)C(=NC=N2)N3CCCN(CC3)C(=S)NCC4=CN=CC=C4)OC.Cl.Cl

InChI

InChI=1S/C22H26N6O2S.2ClH/c1-29-19-11-17-18(12-20(19)30-2)25-15-26-21(17)27-7-4-8-28(10-9-27)22(31)24-14-16-5-3-6-23-13-16;;/h3,5-6,11-13,15H,4,7-10,14H2,1-2H3,(H,24,31);2*1H