5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole

C15H19N3O — CID 64560736

IUPAC5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C3CCCCCN3)n2)cc1
InChIInChI=1S/C15H19N3O/c1-11-6-8-12(9-7-11)14-17-15(19-18-14)13-5-3-2-4-10-16-13/h6-9,13,16H,2-5,10H2,1H3
InChIKeyWLHVINXNHGSTSH-UHFFFAOYSA-N
MW257.34 g/mol
LogP3.25
Rot. Bonds2

About 5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole

5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 64560736) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID64560736
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C3CCCCCN3)n2)cc1
InChIInChI=1S/C15H19N3O/c1-11-6-8-12(9-7-11)14-17-15(19-18-14)13-5-3-2-4-10-16-13/h6-9,13,16H,2-5,10H2,1H3
InChIKeyWLHVINXNHGSTSH-UHFFFAOYSA-N
XLogP3.25
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole;hydrochloride
CID 75526655
4-(5-piperidin-2-yl-1,2,4-oxadiazol-3-yl)phenol
CID 135973873
3-(4-ethylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 43627432
3-(3-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 43109257
3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 3998388
3-(4-fluoro-3-methylphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 93350964
2,6-dimethyl-4-[5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol
CID 136854683
3-(4-ethylphenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 43627431
3-(3,4-dimethoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 93251332
3-(4-ethylphenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole;hydrochloride
CID 119999990
3-(4-bromo-3,5-dimethylphenyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915212
3-(furan-3-yl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104914944

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 64560736) is 5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(C3CCCCCN3)n2)cc1.
What is the InChIKey of 5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is WLHVINXNHGSTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-11-6-8-12(9-7-11)14-17-15(19-18-14)13-5-3-2-4-10-16-13/h6-9,13,16H,2-5,10H2,1H3.
What are the key properties of 5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 257.34 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 64560736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).