3-[(3-butylphenyl)methyl]-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole

C22H23N3O — CID 11638775

IUPAC3-[(3-butylphenyl)methyl]-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole
SMILESCCCCc1cccc(Cc2noc(CCC#Cc3ccccn3)n2)c1
InChIInChI=1S/C22H23N3O/c1-2-3-9-18-10-8-11-19(16-18)17-21-24-22(26-25-21)14-5-4-12-20-13-6-7-15-23-20/h6-8,10-11,13,15-16H,2-3,5,9,14,17H2,1H3
InChIKeyXLLXQAXOXPYWSF-UHFFFAOYSA-N
MW345.45 g/mol
LogP4.38
Rot. Bonds7

About 3-[(3-butylphenyl)methyl]-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole

3-[(3-butylphenyl)methyl]-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole (PubChem CID 11638775) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 3-[(3-butylphenyl)methyl]-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3-butylphenyl)methyl]-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole
PubChem CID11638775
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name3-[(3-butylphenyl)methyl]-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole
SMILESCCCCc1cccc(Cc2noc(CCC#Cc3ccccn3)n2)c1
InChIInChI=1S/C22H23N3O/c1-2-3-9-18-10-8-11-19(16-18)17-21-24-22(26-25-21)14-5-4-12-20-13-6-7-15-23-20/h6-8,10-11,13,15-16H,2-3,5,9,14,17H2,1H3
InChIKeyXLLXQAXOXPYWSF-UHFFFAOYSA-N
XLogP4.38
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-butylphenyl)methyl]-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(3-butylphenyl)methyl]-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole (CID 11638775) is 3-[(3-butylphenyl)methyl]-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3-butylphenyl)methyl]-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3-butylphenyl)methyl]-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole is CCCCc1cccc(Cc2noc(CCC#Cc3ccccn3)n2)c1.
What is the InChIKey of 3-[(3-butylphenyl)methyl]-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole?
The InChIKey is XLLXQAXOXPYWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c1-2-3-9-18-10-8-11-19(16-18)17-21-24-22(26-25-21)14-5-4-12-20-13-6-7-15-23-20/h6-8,10-11,13,15-16H,2-3,5,9,14,17H2,1H3.
What are the key properties of 3-[(3-butylphenyl)methyl]-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole?
3-[(3-butylphenyl)methyl]-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole has a molecular weight of 345.45 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butylphenyl)methyl]-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole is sourced from PubChem (CID 11638775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).