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

C26H29N5O2 — CID 53031712

IUPAC3-[5-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc4c(c3)ncn4CCC(=O)N3CCCC3)no2)cc1
InChIInChI=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
InChIKeyHCIRSGDECFRVSD-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.06
Rot. Bonds5

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 Name3-[5-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID53031712
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name3-[5-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc4c(c3)ncn4CCC(=O)N3CCCC3)no2)cc1
InChIInChI=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
InChIKeyHCIRSGDECFRVSD-UHFFFAOYSA-N
XLogP5.06
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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).