2-[4-(1,3-benzodioxol-5-ylcarbamothioyl)-1,4-diazepan-1-yl]-N-(phenylmethyl)ethanamide

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylcarbamothioyl)-1,4-diazepan-1-yl]-N-(phenylmethyl)ethanamide Openeye Name: 2-[4-(1,3-benzodioxol-5-ylcarbamothioyl)-1,4-diazepan-1-yl]-N-benzyl-acetamide CAS Name: 2-[4-[(1,3-benzodioxol-5-ylamino)-sulfanylidenemethyl]-1,4-diazepan-1-yl]-N-(phenylmethyl)acetamide IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylcarbamothioyl)-1,4-diazepan-1-yl]-N-benzylacetamide Traditional Name: 2-[4-(1,3-benzodioxol-5-ylthiocarbamoyl)-1,4-diazepan-1-yl]-N-benzyl-acetamide Formula: C22H26N4O3S MolecularWeight: 426.53184

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=S)NC2=CC3=C(C=C2)OCO3)CC(=O)NCC4=CC=CC=C4

Isomeric SMILES

C1CN(CCN(C1)C(=S)NC2=CC3=C(C=C2)OCO3)CC(=O)NCC4=CC=CC=C4

InChI

InChI=1S/C22H26N4O3S/c27-21(23-14-17-5-2-1-3-6-17)15-25-9-4-10-26(12-11-25)22(30)24-18-7-8-19-20(13-18)29-16-28-19/h1-3,5-8,13H,4,9-12,14-16H2,(H,23,27)(H,24,30)