3-[5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one

C25H25N5O3 — CID 53031731

IUPAC3-[5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(/C=C/c2nc(-c3ccc4c(c3)ncn4CCC(=O)N3CCCC3)no2)cc1
InChIInChI=1S/C25H25N5O3/c1-32-20-8-4-18(5-9-20)6-11-23-27-25(28-33-23)19-7-10-22-21(16-19)26-17-30(22)15-12-24(31)29-13-2-3-14-29/h4-11,16-17H,2-3,12-15H2,1H3/b11-6+
InChIKeyRUFRCNKYIKQNCO-IZZDOVSWSA-N
MW443.51 g/mol
LogP4.28
Rot. Bonds7

About 3-[5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 53031731) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 3-[5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID53031731
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name3-[5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(/C=C/c2nc(-c3ccc4c(c3)ncn4CCC(=O)N3CCCC3)no2)cc1
InChIInChI=1S/C25H25N5O3/c1-32-20-8-4-18(5-9-20)6-11-23-27-25(28-33-23)19-7-10-22-21(16-19)26-17-30(22)15-12-24(31)29-13-2-3-14-29/h4-11,16-17H,2-3,12-15H2,1H3/b11-6+
InChIKeyRUFRCNKYIKQNCO-IZZDOVSWSA-N
XLogP4.28
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-[5-[2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 71843375
1-(azepan-1-yl)-3-[5-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one
CID 71843352
3-[5-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-morpholin-4-ylpropan-1-one
CID 53031830
3-[5-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53031712
3-[5-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53031753
3-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53011635
3-[5-[5-(1-ethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53031788
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-[(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
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-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one
CID 53121512

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 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) is 3-[5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one is COc1ccc(/C=C/c2nc(-c3ccc4c(c3)ncn4CCC(=O)N3CCCC3)no2)cc1.
What is the InChIKey of 3-[5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is RUFRCNKYIKQNCO-IZZDOVSWSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-32-20-8-4-18(5-9-20)6-11-23-27-25(28-33-23)19-7-10-22-21(16-19)26-17-30(22)15-12-24(31)29-13-2-3-14-29/h4-11,16-17H,2-3,12-15H2,1H3/b11-6+.
What are the key properties of 3-[5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 443.51 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 53031731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).