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

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylcarbamothioyl)-1,4-diazepan-1-yl]-N-phenethyl-ethanamide Openeye Name: 2-[4-(1,3-benzodioxol-5-ylcarbamothioyl)-1,4-diazepan-1-yl]-N-phenethyl-acetamide CAS Name: 2-[4-[(1,3-benzodioxol-5-ylamino)-sulfanylidenemethyl]-1,4-diazepan-1-yl]-N-phenethylacetamide IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylcarbamothioyl)-1,4-diazepan-1-yl]-N-phenethylacetamide Traditional Name: 2-[4-(1,3-benzodioxol-5-ylthiocarbamoyl)-1,4-diazepan-1-yl]-N-phenethyl-acetamide Formula: C23H28N4O3S MolecularWeight: 440.55842

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=S)NC2=CC3=C(C=C2)OCO3)CC(=O)NCCC4=CC=CC=C4

Isomeric SMILES

C1CN(CCN(C1)C(=S)NC2=CC3=C(C=C2)OCO3)CC(=O)NCCC4=CC=CC=C4

InChI

InChI=1S/C23H28N4O3S/c28-22(24-10-9-18-5-2-1-3-6-18)16-26-11-4-12-27(14-13-26)23(31)25-19-7-8-20-21(15-19)30-17-29-20/h1-3,5-8,15H,4,9-14,16-17H2,(H,24,28)(H,25,31)