[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl] 2-phenylsulfanylpyridine-3-carboxylate

Systemtic Name: [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl] 2-phenylsulfanylpyridine-3-carboxylate Openeye Name: [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-ethyl] 2-phenylsulfanylpyridine-3-carboxylate CAS Name: 2-(phenylthio)-3-pyridinecarboxylic acid [2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate Traditional Name: 2-(phenylthio)nicotinic acid [2-keto-2-(4-piperonylpiperazino)ethyl] ester Formula: C26H25N3O5S MolecularWeight: 491.5588

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)COC(=O)C4=C(N=CC=C4)SC5=CC=CC=C5

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)COC(=O)C4=C(N=CC=C4)SC5=CC=CC=C5

InChI

InChI=1S/C26H25N3O5S/c30-24(17-32-26(31)21-7-4-10-27-25(21)35-20-5-2-1-3-6-20)29-13-11-28(12-14-29)16-19-8-9-22-23(15-19)34-18-33-22/h1-10,15H,11-14,16-18H2