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

Systemtic Name: 3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione Openeye Name: 3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione CAS Name: 3-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione IUPAC Name: 3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione Traditional Name: 3-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione Formula: C20H25N6O4S+ MolecularWeight: 445.5153

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C2=NN(C(=S)O2)C[NH+]3CCN(CC3)C4=NC=CC=N4

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C2=NN(C(=S)O2)C[NH+]3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C20H24N6O4S/c1-27-15-11-14(12-16(28-2)17(15)29-3)18-23-26(20(31)30-18)13-24-7-9-25(10-8-24)19-21-5-4-6-22-19/h4-6,11-12H,7-10,13H2,1-3H3/p+1