1-[[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-2-thione

C23H26N6O2S — CID 46698590

About 1-[[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-2-thione

1-[[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-2-thione (PubChem CID 46698590) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is 1-[[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-2-thione.

Molecular Properties

• Compound Name: 1-[[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-2-thione
• PubChem CID: 46698590
• Molecular Formula: C23H26N6O2S
• Molecular Weight: 450.57 g/mol
• Exact Mass: 450.18
• IUPAC Name: 1-[[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-2-thione
• SMILES: COc1ccc(-c2noc(CN3CCN(Cn4c(=S)n(C)c5ccccc54)CC3)n2)cc1
• InChI: InChI=1S/C23H26N6O2S/c1-26-19-5-3-4-6-20(19)29(23(26)32)16-28-13-11-27(12-14-28)15-21-24-22(25-31-21)17-7-9-18(30-2)10-8-17/h3-10H,11-16H2,1-2H3
• InChIKey: BORQFHCDNMQCMA-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 64.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.57
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-2-thione?

The IUPAC name of 1-[[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-2-thione (CID 46698590) is 1-[[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-2-thione.

What is the SMILES notation for 1-[[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-2-thione?

The canonical SMILES for 1-[[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-2-thione is COc1ccc(-c2noc(CN3CCN(Cn4c(=S)n(C)c5ccccc54)CC3)n2)cc1.

What is the InChIKey of 1-[[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-2-thione?

The InChIKey is BORQFHCDNMQCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-26-19-5-3-4-6-20(19)29(23(26)32)16-28-13-11-27(12-14-28)15-21-24-22(25-31-21)17-7-9-18(30-2)10-8-17/h3-10H,11-16H2,1-2H3.

What are the key properties of 1-[[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-2-thione?

1-[[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-2-thione has a molecular weight of 450.57 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-2-thione is sourced from PubChem (CID 46698590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).