5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione

C22H24N6O2S2+2 — CID 6958130

About 5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione

5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 6958130) has the molecular formula C22H24N6O2S2+2 and a molecular weight of 468.61 g/mol. Its IUPAC name is 5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

• Compound Name: 5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione
• PubChem CID: 6958130
• Molecular Formula: C22H24N6O2S2+2
• Molecular Weight: 468.61 g/mol
• Exact Mass: 468.14
• IUPAC Name: 5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione
• SMILES: S=c1oc(-c2ccccc2)nn1C[NH+]1CC[NH+](Cn2nc(-c3ccccc3)oc2=S)CC1
• InChI: InChI=1S/C22H22N6O2S2/c31-21-27(23-19(29-21)17-7-3-1-4-8-17)15-25-11-13-26(14-12-25)16-28-22(32)30-20(24-28)18-9-5-2-6-10-18/h1-10H,11-16H2/p+2
• InChIKey: HBAPQLWHQNQERP-UHFFFAOYSA-P
• XLogP: 1.46
• TPSA: 70.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.61
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione?

The IUPAC name of 5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione (CID 6958130) is 5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione.

What is the SMILES notation for 5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione?

The canonical SMILES for 5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione is S=c1oc(-c2ccccc2)nn1C[NH+]1CC[NH+](Cn2nc(-c3ccccc3)oc2=S)CC1.

What is the InChIKey of 5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione?

The InChIKey is HBAPQLWHQNQERP-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H22N6O2S2/c31-21-27(23-19(29-21)17-7-3-1-4-8-17)15-25-11-13-26(14-12-25)16-28-22(32)30-20(24-28)18-9-5-2-6-10-18/h1-10H,11-16H2/p+2.

What are the key properties of 5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione?

5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 468.61 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 6958130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).