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

Systemtic Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonylamino]-4-methylsulfanyl-butanoic acid Openeye Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: 2-[[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-oxomethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: 4-(methylthio)-2-[(4-piperonylpiperazine-1-carbonyl)amino]butyric acid Formula: C18H25N3O5S MolecularWeight: 395.4732

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H25N3O5S/c1-27-9-4-14(17(22)23)19-18(24)21-7-5-20(6-8-21)11-13-2-3-15-16(10-13)26-12-25-15/h2-3,10,14H,4-9,11-12H2,1H3,(H,19,24)(H,22,23)