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

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

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)CNC(=S)N2CCCN(CC2)CC3=CN=CC=C3

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)CNC(=S)N2CCCN(CC2)CC3=CN=CC=C3

InChI

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