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

Systemtic Name: 4-(pyridin-4-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbothioamide Openeye Name: 4-(4-pyridylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbothioamide CAS Name: 4-(pyridin-4-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbothioamide IUPAC Name: 4-(pyridin-4-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbothioamide Traditional Name: 4-(4-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=CC=NC=C3

Isomeric SMILES

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

InChI

InChI=1S/C22H30N4O3S/c1-27-19-13-18(14-20(28-2)21(19)29-3)15-24-22(30)26-10-4-9-25(11-12-26)16-17-5-7-23-8-6-17/h5-8,13-14H,4,9-12,15-16H2,1-3H3,(H,24,30)