5-(3-fluoro-5-nitrophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole

C13H13FN4O3 — CID 104637651

IUPAC5-(3-fluoro-5-nitrophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(F)cc(-c2nc(C3CCCCN3)no2)c1
InChIInChI=1S/C13H13FN4O3/c14-9-5-8(6-10(7-9)18(19)20)13-16-12(17-21-13)11-3-1-2-4-15-11/h5-7,11,15H,1-4H2
InChIKeyBADSWSQDXLAYIE-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.60
Rot. Bonds3

About 5-(3-fluoro-5-nitrophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole

5-(3-fluoro-5-nitrophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole (PubChem CID 104637651) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is 5-(3-fluoro-5-nitrophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-fluoro-5-nitrophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
PubChem CID104637651
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Name5-(3-fluoro-5-nitrophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(F)cc(-c2nc(C3CCCCN3)no2)c1
InChIInChI=1S/C13H13FN4O3/c14-9-5-8(6-10(7-9)18(19)20)13-16-12(17-21-13)11-3-1-2-4-15-11/h5-7,11,15H,1-4H2
InChIKeyBADSWSQDXLAYIE-UHFFFAOYSA-N
XLogP2.60
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(azepan-2-yl)-5-(3,5-dimethylphenyl)-1,2,4-oxadiazole
CID 103972133
5-(2,6-difluorophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916016
3-(azepan-2-yl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 104541119
3-(azepan-2-yl)-5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole
CID 103972121
5-(4-methoxyphenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916010
3-(azepan-2-yl)-5-(2-bromo-6-fluorophenyl)-1,2,4-oxadiazole
CID 114560805
5-(2-methyl-4-pyridinyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 106753992
5-(3-chloro-2-fluorophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 81262903
3-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 97345748
5-(3,4-dimethoxyphenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916810
3-(azepan-2-yl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole
CID 104541146
3-(azepan-2-yl)-5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazole
CID 103972200

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-5-nitrophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-(3-fluoro-5-nitrophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole (CID 104637651) is 5-(3-fluoro-5-nitrophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-fluoro-5-nitrophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-fluoro-5-nitrophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole is O=[N+]([O-])c1cc(F)cc(-c2nc(C3CCCCN3)no2)c1.
What is the InChIKey of 5-(3-fluoro-5-nitrophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole?
The InChIKey is BADSWSQDXLAYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c14-9-5-8(6-10(7-9)18(19)20)13-16-12(17-21-13)11-3-1-2-4-15-11/h5-7,11,15H,1-4H2.
What are the key properties of 5-(3-fluoro-5-nitrophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole?
5-(3-fluoro-5-nitrophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole has a molecular weight of 292.27 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-5-nitrophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 104637651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).