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

C23H22ClN5O3 — CID 53031753

IUPAC3-[5-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCn1cnc2cc(-c3noc(COc4ccc(Cl)cc4)n3)ccc21)N1CCCC1
InChIInChI=1S/C23H22ClN5O3/c24-17-4-6-18(7-5-17)31-14-21-26-23(27-32-21)16-3-8-20-19(13-16)25-15-29(20)12-9-22(30)28-10-1-2-11-28/h3-8,13,15H,1-2,9-12,14H2
InChIKeyZTJNDWFNIRYNCD-UHFFFAOYSA-N
MW451.91 g/mol
LogP4.33
Rot. Bonds7

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

3-[5-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 53031753) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is 3-[5-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[5-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID53031753
Molecular FormulaC23H22ClN5O3
Molecular Weight451.91 g/mol
Exact Mass451.14
IUPAC Name3-[5-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCn1cnc2cc(-c3noc(COc4ccc(Cl)cc4)n3)ccc21)N1CCCC1
InChIInChI=1S/C23H22ClN5O3/c24-17-4-6-18(7-5-17)31-14-21-26-23(27-32-21)16-3-8-20-19(13-16)25-15-29(20)12-9-22(30)28-10-1-2-11-28/h3-8,13,15H,1-2,9-12,14H2
InChIKeyZTJNDWFNIRYNCD-UHFFFAOYSA-N
XLogP4.33
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-chlorophenoxy)methyl]-3-(1-propylbenzimidazol-5-yl)-1,2,4-oxadiazole
CID 53030938
3-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53031728
3-[5-[5-(2-cyclopentylethyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-piperidin-1-ylpropan-1-one
CID 171352776
3-[5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53031731
3-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53011635
3-[5-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53031712
1-(azepan-1-yl)-3-[5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]propan-1-one
CID 53031902
3-[5-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53031784
3-[5-[5-(1-ethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53031788
3-[5-[5-[2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 71843375
N-[3-[3-[1-(3-oxo-3-piperidin-1-ylpropyl)benzimidazol-5-yl]-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 53031816
3-[5-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-morpholin-4-ylpropan-1-one
CID 53031830

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[5-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 53031753) is 3-[5-[5-[(4-chlorophenoxy)methyl]-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-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[5-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one is O=C(CCn1cnc2cc(-c3noc(COc4ccc(Cl)cc4)n3)ccc21)N1CCCC1.
What is the InChIKey of 3-[5-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is ZTJNDWFNIRYNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c24-17-4-6-18(7-5-17)31-14-21-26-23(27-32-21)16-3-8-20-19(13-16)25-15-29(20)12-9-22(30)28-10-1-2-11-28/h3-8,13,15H,1-2,9-12,14H2.
What are the key properties of 3-[5-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[5-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 451.91 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 53031753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).