3-(3-imidazol-1-ylpropanoylamino)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide

C26H21N5O2 — CID 55987614

IUPAC3-(3-imidazol-1-ylpropanoylamino)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
SMILESO=C(CCn1ccnc1)Nc1cccc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)c1
InChIInChI=1S/C26H21N5O2/c32-25(12-15-31-16-14-27-19-31)29-24-9-4-6-21(18-24)26(33)30-23-8-3-5-20(17-23)10-11-22-7-1-2-13-28-22/h1-9,13-14,16-19H,12,15H2,(H,29,32)(H,30,33)
InChIKeyUVCORKIFQFCTTP-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.96
Rot. Bonds6

About 3-(3-imidazol-1-ylpropanoylamino)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide

3-(3-imidazol-1-ylpropanoylamino)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide (PubChem CID 55987614) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropanoylamino)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(3-imidazol-1-ylpropanoylamino)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
PubChem CID55987614
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC Name3-(3-imidazol-1-ylpropanoylamino)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
SMILESO=C(CCn1ccnc1)Nc1cccc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)c1
InChIInChI=1S/C26H21N5O2/c32-25(12-15-31-16-14-27-19-31)29-24-9-4-6-21(18-24)26(33)30-23-8-3-5-20(17-23)10-11-22-7-1-2-13-28-22/h1-9,13-14,16-19H,12,15H2,(H,29,32)(H,30,33)
InChIKeyUVCORKIFQFCTTP-UHFFFAOYSA-N
XLogP3.96
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124263
N-cyclohexyl-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 47068944
methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate
CID 55985393
N-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 55985510
4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18225707
4-phenoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide
CID 134053013
methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate
CID 55983857
N-(4-fluoro-2-methylphenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124285
N-(4-fluoro-3-nitrophenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 55984370
N-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride
CID 119505500
3-(3-imidazol-1-ylpropanoylamino)-N-[4-(2-piperidin-1-ylethyl)phenyl]benzamide
CID 155945950
N-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide
CID 168817074

Frequently Asked Questions

What is the IUPAC name of 3-(3-imidazol-1-ylpropanoylamino)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
The IUPAC name of 3-(3-imidazol-1-ylpropanoylamino)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide (CID 55987614) is 3-(3-imidazol-1-ylpropanoylamino)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide.
What is the SMILES notation for 3-(3-imidazol-1-ylpropanoylamino)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
The canonical SMILES for 3-(3-imidazol-1-ylpropanoylamino)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide is O=C(CCn1ccnc1)Nc1cccc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)c1.
What is the InChIKey of 3-(3-imidazol-1-ylpropanoylamino)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
The InChIKey is UVCORKIFQFCTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2/c32-25(12-15-31-16-14-27-19-31)29-24-9-4-6-21(18-24)26(33)30-23-8-3-5-20(17-23)10-11-22-7-1-2-13-28-22/h1-9,13-14,16-19H,12,15H2,(H,29,32)(H,30,33).
What are the key properties of 3-(3-imidazol-1-ylpropanoylamino)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
3-(3-imidazol-1-ylpropanoylamino)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide has a molecular weight of 435.49 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylpropanoylamino)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide is sourced from PubChem (CID 55987614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).