1-ethyl-3-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]benzimidazol-2-one

C22H24N6O3S — CID 16606341

About 1-ethyl-3-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]benzimidazol-2-one

1-ethyl-3-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]benzimidazol-2-one (PubChem CID 16606341) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 1-ethyl-3-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]benzimidazol-2-one
• PubChem CID: 16606341
• Molecular Formula: C22H24N6O3S
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.16
• IUPAC Name: 1-ethyl-3-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]benzimidazol-2-one
• SMILES: CCn1c(=O)n(CC(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)c2ccccc21
• InChI: InChI=1S/C22H24N6O3S/c1-2-27-16-6-3-4-7-17(16)28(22(27)30)15-20(29)26-11-9-25(10-12-26)14-19-23-21(24-31-19)18-8-5-13-32-18/h3-8,13H,2,9-12,14-15H2,1H3
• InChIKey: RFYKSGQZKLQOIY-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 89.40 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]benzimidazol-2-one?

The IUPAC name of 1-ethyl-3-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]benzimidazol-2-one (CID 16606341) is 1-ethyl-3-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]benzimidazol-2-one.

What is the SMILES notation for 1-ethyl-3-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]benzimidazol-2-one?

The canonical SMILES for 1-ethyl-3-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]benzimidazol-2-one is CCn1c(=O)n(CC(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)c2ccccc21.

What is the InChIKey of 1-ethyl-3-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]benzimidazol-2-one?

The InChIKey is RFYKSGQZKLQOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-2-27-16-6-3-4-7-17(16)28(22(27)30)15-20(29)26-11-9-25(10-12-26)14-19-23-21(24-31-19)18-8-5-13-32-18/h3-8,13H,2,9-12,14-15H2,1H3.

What are the key properties of 1-ethyl-3-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]benzimidazol-2-one?

1-ethyl-3-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]benzimidazol-2-one has a molecular weight of 452.54 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]benzimidazol-2-one is sourced from PubChem (CID 16606341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).