N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]-2-(1-methylimidazol-2-yl)sulfanyl-ethanamide

Systemtic Name: N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]-2-(1-methylimidazol-2-yl)sulfanyl-ethanamide Openeye Name: N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanyl-acetamide CAS Name: N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]phenyl]-2-[(1-methyl-2-imidazolyl)thio]acetamide IUPAC Name: N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide Traditional Name: 2-[(1-methylimidazol-2-yl)thio]-N-[4-(4-piperonylpiperazin-4-ium-1-carbonyl)phenyl]acetamide Formula: C25H28N5O4S+ MolecularWeight: 494.58592

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=CN=C1SCC(=O)NC2=CC=C(C=C2)C(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CN1C=CN=C1SCC(=O)NC2=CC=C(C=C2)C(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C25H27N5O4S/c1-28-9-8-26-25(28)35-16-23(31)27-20-5-3-19(4-6-20)24(32)30-12-10-29(11-13-30)15-18-2-7-21-22(14-18)34-17-33-21/h2-9,14H,10-13,15-17H2,1H3,(H,27,31)/p+1