4-(pyridin-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbothioamide

Systemtic Name: 4-(pyridin-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbothioamide Openeye Name: 4-(2-pyridylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbothioamide CAS Name: 4-(2-pyridinylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbothioamide IUPAC Name: 4-(pyridin-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbothioamide Traditional Name: 4-(2-pyridylmethyl)-N-(3,4,5-trimethoxybenzyl)-1,4-diazepane-1-carbothioamide Formula: C22H30N4O3S MolecularWeight: 430.5636

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)CNC(=S)N2CCCN(CC2)CC3=CC=CC=N3

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)CNC(=S)N2CCCN(CC2)CC3=CC=CC=N3

InChI

InChI=1S/C22H30N4O3S/c1-27-19-13-17(14-20(28-2)21(19)29-3)15-24-22(30)26-10-6-9-25(11-12-26)16-18-7-4-5-8-23-18/h4-5,7-8,13-14H,6,9-12,15-16H2,1-3H3,(H,24,30)