methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]amino]-4-methylsulfanyl-butanoate CAS Name: 2-[[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoate Traditional Name: 4-(methylthio)-2-[(4-piperonylpiperazine-1-carbonyl)amino]butyric acid methyl ester Formula: C19H27N3O5S MolecularWeight: 409.49978

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)N1CCN(CC1)CC2=CC3=C(C=C2)OCO3

Isomeric SMILES

COC(=O)C(CCSC)NC(=O)N1CCN(CC1)CC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C19H27N3O5S/c1-25-18(23)15(5-10-28-2)20-19(24)22-8-6-21(7-9-22)12-14-3-4-16-17(11-14)27-13-26-16/h3-4,11,15H,5-10,12-13H2,1-2H3,(H,20,24)