3-(3-bromo-5-fluorophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole

C13H13BrFN3O — CID 104915031

IUPAC3-(3-bromo-5-fluorophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
SMILESFc1cc(Br)cc(-c2noc([C@@H]3CCCCN3)n2)c1
InChIInChI=1S/C13H13BrFN3O/c14-9-5-8(6-10(15)7-9)12-17-13(19-18-12)11-3-1-2-4-16-11/h5-7,11,16H,1-4H2/t11-/m0/s1
InChIKeyCDMNOLZYYRWZCQ-NSHDSACASA-N
MW326.17 g/mol
LogP3.45
Rot. Bonds2

About 3-(3-bromo-5-fluorophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole

3-(3-bromo-5-fluorophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole (PubChem CID 104915031) has the molecular formula C13H13BrFN3O and a molecular weight of 326.17 g/mol. Its IUPAC name is 3-(3-bromo-5-fluorophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromo-5-fluorophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
PubChem CID104915031
Molecular FormulaC13H13BrFN3O
Molecular Weight326.17 g/mol
Exact Mass325.02
IUPAC Name3-(3-bromo-5-fluorophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
SMILESFc1cc(Br)cc(-c2noc([C@@H]3CCCCN3)n2)c1
InChIInChI=1S/C13H13BrFN3O/c14-9-5-8(6-10(15)7-9)12-17-13(19-18-12)11-3-1-2-4-16-11/h5-7,11,16H,1-4H2/t11-/m0/s1
InChIKeyCDMNOLZYYRWZCQ-NSHDSACASA-N
XLogP3.45
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2S)-piperidin-2-yl]-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole
CID 103832702
3-(4-bromo-3,5-dimethylphenyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915212
3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 3998388
3-(2-bromo-4-fluorophenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 107280008
3-(3-bromo-5-fluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 66425591
2,6-dimethyl-4-[5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol
CID 136854683
3-(4-fluoro-3-methylphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 93350964
3-(5-fluoro-2-pyridinyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915048
3-(2-bromo-4-fluorophenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 107280122
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
5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 64560736

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-fluorophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromo-5-fluorophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole (CID 104915031) is 3-(3-bromo-5-fluorophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromo-5-fluorophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromo-5-fluorophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole is Fc1cc(Br)cc(-c2noc([C@@H]3CCCCN3)n2)c1.
What is the InChIKey of 3-(3-bromo-5-fluorophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is CDMNOLZYYRWZCQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H13BrFN3O/c14-9-5-8(6-10(15)7-9)12-17-13(19-18-12)11-3-1-2-4-16-11/h5-7,11,16H,1-4H2/t11-/m0/s1.
What are the key properties of 3-(3-bromo-5-fluorophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole?
3-(3-bromo-5-fluorophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 326.17 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-fluorophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 104915031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).