3-[5-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one

C26H29N5O2 — CID 53031712

About 3-[5-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[5-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 53031712) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[5-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

• Compound Name: 3-[5-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
• PubChem CID: 53031712
• Molecular Formula: C26H29N5O2
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.23
• IUPAC Name: 3-[5-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
• SMILES: CC(C)(C)c1ccc(-c2nc(-c3ccc4c(c3)ncn4CCC(=O)N3CCCC3)no2)cc1
• InChI: InChI=1S/C26H29N5O2/c1-26(2,3)20-9-6-18(7-10-20)25-28-24(29-33-25)19-8-11-22-21(16-19)27-17-31(22)15-12-23(32)30-13-4-5-14-30/h6-11,16-17H,4-5,12-15H2,1-3H3
• InChIKey: HCIRSGDECFRVSD-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 77.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?

The IUPAC name of 3-[5-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 53031712) is 3-[5-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

What is the SMILES notation for 3-[5-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?

The canonical SMILES for 3-[5-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one is CC(C)(C)c1ccc(-c2nc(-c3ccc4c(c3)ncn4CCC(=O)N3CCCC3)no2)cc1.

What is the InChIKey of 3-[5-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?

The InChIKey is HCIRSGDECFRVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-26(2,3)20-9-6-18(7-10-20)25-28-24(29-33-25)19-8-11-22-21(16-19)27-17-31(22)15-12-23(32)30-13-4-5-14-30/h6-11,16-17H,4-5,12-15H2,1-3H3.

What are the key properties of 3-[5-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?

3-[5-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 443.55 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 53031712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).