5-[3-(azepan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-1H-pyridin-4-one

C14H18N4O2 — CID 136812597

IUPAC5-[3-(azepan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-1H-pyridin-4-one
SMILESCc1cc(=O)c(-c2nc(C3CCCCCN3)no2)c[nH]1
InChIInChI=1S/C14H18N4O2/c1-9-7-12(19)10(8-16-9)14-17-13(18-20-14)11-5-3-2-4-6-15-11/h7-8,11,15H,2-6H2,1H3,(H,16,19)
InChIKeyZDNAOBUATDWKKE-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.94
Rot. Bonds2

About 5-[3-(azepan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-1H-pyridin-4-one

5-[3-(azepan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-1H-pyridin-4-one (PubChem CID 136812597) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-[3-(azepan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name5-[3-(azepan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-1H-pyridin-4-one
PubChem CID136812597
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name5-[3-(azepan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-1H-pyridin-4-one
SMILESCc1cc(=O)c(-c2nc(C3CCCCCN3)no2)c[nH]1
InChIInChI=1S/C14H18N4O2/c1-9-7-12(19)10(8-16-9)14-17-13(18-20-14)11-5-3-2-4-6-15-11/h7-8,11,15H,2-6H2,1H3,(H,16,19)
InChIKeyZDNAOBUATDWKKE-UHFFFAOYSA-N
XLogP1.94
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(azepan-2-yl)-5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole
CID 103972121
3-(azepan-2-yl)-5-(3,5-dimethylphenyl)-1,2,4-oxadiazole
CID 103972133
5-(1,5-dimethylpyrazol-4-yl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916819
3-(azepan-2-yl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 104541119
3-(azepan-2-yl)-5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazole
CID 103972200
2-methyl-5-[(2S)-piperidin-2-yl]-1H-pyridin-4-one
CID 131163056
5-(2,6-difluorophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916016
5-(2,3-dimethylphenyl)-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63317314
5-(2-methyl-4-pyridinyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 106753992
5-(2-methoxy-3-pyridinyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 55023638
5-(3-chloro-2-fluorophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 81262903
N-[3-[3-(azepan-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluorophenyl]acetamide;hydrochloride
CID 75475207

Frequently Asked Questions

What is the IUPAC name of 5-[3-(azepan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-1H-pyridin-4-one?
The IUPAC name of 5-[3-(azepan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-1H-pyridin-4-one (CID 136812597) is 5-[3-(azepan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-1H-pyridin-4-one.
What is the SMILES notation for 5-[3-(azepan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-1H-pyridin-4-one?
The canonical SMILES for 5-[3-(azepan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-1H-pyridin-4-one is Cc1cc(=O)c(-c2nc(C3CCCCCN3)no2)c[nH]1.
What is the InChIKey of 5-[3-(azepan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-1H-pyridin-4-one?
The InChIKey is ZDNAOBUATDWKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9-7-12(19)10(8-16-9)14-17-13(18-20-14)11-5-3-2-4-6-15-11/h7-8,11,15H,2-6H2,1H3,(H,16,19).
What are the key properties of 5-[3-(azepan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-1H-pyridin-4-one?
5-[3-(azepan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-1H-pyridin-4-one has a molecular weight of 274.32 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(azepan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-1H-pyridin-4-one is sourced from PubChem (CID 136812597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).