4-[3-[4-(3-oxopropoxy)-3-pyrrolidin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]benzamide

C22H22N4O4 — CID 145103074

IUPAC4-[3-[4-(3-oxopropoxy)-3-pyrrolidin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]benzamide
SMILESNC(=O)c1ccc(-c2nc(-c3ccc(OCCC=O)c(N4CCCC4)c3)no2)cc1
InChIInChI=1S/C22H22N4O4/c23-20(28)15-4-6-16(7-5-15)22-24-21(25-30-22)17-8-9-19(29-13-3-12-27)18(14-17)26-10-1-2-11-26/h4-9,12,14H,1-3,10-11,13H2,(H2,23,28)
InChIKeyLAXMSOYRMSKLHL-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.07
Rot. Bonds8

About 4-[3-[4-(3-oxopropoxy)-3-pyrrolidin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]benzamide

4-[3-[4-(3-oxopropoxy)-3-pyrrolidin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]benzamide (PubChem CID 145103074) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 4-[3-[4-(3-oxopropoxy)-3-pyrrolidin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]benzamide.

Molecular Properties

Compound Name4-[3-[4-(3-oxopropoxy)-3-pyrrolidin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]benzamide
PubChem CID145103074
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name4-[3-[4-(3-oxopropoxy)-3-pyrrolidin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]benzamide
SMILESNC(=O)c1ccc(-c2nc(-c3ccc(OCCC=O)c(N4CCCC4)c3)no2)cc1
InChIInChI=1S/C22H22N4O4/c23-20(28)15-4-6-16(7-5-15)22-24-21(25-30-22)17-8-9-19(29-13-3-12-27)18(14-17)26-10-1-2-11-26/h4-9,12,14H,1-3,10-11,13H2,(H2,23,28)
InChIKeyLAXMSOYRMSKLHL-UHFFFAOYSA-N
XLogP3.07
TPSA111.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[4-(3-oxopropoxy)-3-pyrrolidin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-oxopropoxy)-3-pyrrolidin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]benzamide?
The IUPAC name of 4-[3-[4-(3-oxopropoxy)-3-pyrrolidin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]benzamide (CID 145103074) is 4-[3-[4-(3-oxopropoxy)-3-pyrrolidin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]benzamide.
What is the SMILES notation for 4-[3-[4-(3-oxopropoxy)-3-pyrrolidin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]benzamide?
The canonical SMILES for 4-[3-[4-(3-oxopropoxy)-3-pyrrolidin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]benzamide is NC(=O)c1ccc(-c2nc(-c3ccc(OCCC=O)c(N4CCCC4)c3)no2)cc1.
What is the InChIKey of 4-[3-[4-(3-oxopropoxy)-3-pyrrolidin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]benzamide?
The InChIKey is LAXMSOYRMSKLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c23-20(28)15-4-6-16(7-5-15)22-24-21(25-30-22)17-8-9-19(29-13-3-12-27)18(14-17)26-10-1-2-11-26/h4-9,12,14H,1-3,10-11,13H2,(H2,23,28).
What are the key properties of 4-[3-[4-(3-oxopropoxy)-3-pyrrolidin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]benzamide?
4-[3-[4-(3-oxopropoxy)-3-pyrrolidin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]benzamide has a molecular weight of 406.44 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-oxopropoxy)-3-pyrrolidin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]benzamide is sourced from PubChem (CID 145103074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).