5-(1,3-benzodioxol-5-yl)-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione

Systemtic Name: 5-(1,3-benzodioxol-5-yl)-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione Openeye Name: 5-(1,3-benzodioxol-5-yl)-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione CAS Name: 5-(1,3-benzodioxol-5-yl)-3-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-1,3,4-oxadiazole-2-thione IUPAC Name: 5-(1,3-benzodioxol-5-yl)-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione Traditional Name: 5-(1,3-benzodioxol-5-yl)-3-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole-2-thione Formula: C18H19N6O3S+ MolecularWeight: 399.44686

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CN2C(=S)OC(=N2)C3=CC4=C(C=C3)OCO4)C5=NC=CC=N5

Isomeric SMILES

C1CN(CC[NH+]1CN2C(=S)OC(=N2)C3=CC4=C(C=C3)OCO4)C5=NC=CC=N5

InChI

InChI=1S/C18H18N6O3S/c28-18-24(11-22-6-8-23(9-7-22)17-19-4-1-5-20-17)21-16(27-18)13-2-3-14-15(10-13)26-12-25-14/h1-5,10H,6-9,11-12H2/p+1