3-(4-bromo-3,5-dimethylphenyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole

C15H18BrN3O — CID 104915212

IUPAC3-(4-bromo-3,5-dimethylphenyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
SMILESCc1cc(-c2noc([C@H]3CCCCN3)n2)cc(C)c1Br
InChIInChI=1S/C15H18BrN3O/c1-9-7-11(8-10(2)13(9)16)14-18-15(20-19-14)12-5-3-4-6-17-12/h7-8,12,17H,3-6H2,1-2H3/t12-/m1/s1
InChIKeySSBRHBIUAPPJBG-GFCCVEGCSA-N
MW336.23 g/mol
LogP3.93
Rot. Bonds2

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

3-(4-bromo-3,5-dimethylphenyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole (PubChem CID 104915212) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylphenyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylphenyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
PubChem CID104915212
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name3-(4-bromo-3,5-dimethylphenyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
SMILESCc1cc(-c2noc([C@H]3CCCCN3)n2)cc(C)c1Br
InChIInChI=1S/C15H18BrN3O/c1-9-7-11(8-10(2)13(9)16)14-18-15(20-19-14)12-5-3-4-6-17-12/h7-8,12,17H,3-6H2,1-2H3/t12-/m1/s1
InChIKeySSBRHBIUAPPJBG-GFCCVEGCSA-N
XLogP3.93
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dimethyl-4-[5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol
CID 136854683
2,6-dimethyl-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol
CID 136746254
3-(4-fluoro-3-methylphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 93350964
3-(4-methoxy-3,5-dimethylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 82626027
3-(3,5-dimethyl-4-propoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 97179482
3-(4-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole;hydrochloride
CID 75526655
5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 64560736
3-(3-bromo-5-fluorophenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915031
5-[(2S)-piperidin-2-yl]-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole
CID 103832702
3-(3-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 43109257
3-(2-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 43102485
3-(4-bromo-2-methylphenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103083276

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylphenyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-bromo-3,5-dimethylphenyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole (CID 104915212) is 3-(4-bromo-3,5-dimethylphenyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylphenyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-bromo-3,5-dimethylphenyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole is Cc1cc(-c2noc([C@H]3CCCCN3)n2)cc(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylphenyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is SSBRHBIUAPPJBG-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-9-7-11(8-10(2)13(9)16)14-18-15(20-19-14)12-5-3-4-6-17-12/h7-8,12,17H,3-6H2,1-2H3/t12-/m1/s1.
What are the key properties of 3-(4-bromo-3,5-dimethylphenyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole?
3-(4-bromo-3,5-dimethylphenyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 336.23 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylphenyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 104915212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).