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

C15H18BrN3O — CID 107916321

IUPAC3-(3-bromo-4-methylphenyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C3CCNC(C)C3)n2)cc1Br
InChIInChI=1S/C15H18BrN3O/c1-9-3-4-11(8-13(9)16)14-18-15(20-19-14)12-5-6-17-10(2)7-12/h3-4,8,10,12,17H,5-7H2,1-2H3
InChIKeyLEPGATDVLWSFFC-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.66
Rot. Bonds2

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

3-(3-bromo-4-methylphenyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole (PubChem CID 107916321) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 3-(3-bromo-4-methylphenyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromo-4-methylphenyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
PubChem CID107916321
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name3-(3-bromo-4-methylphenyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C3CCNC(C)C3)n2)cc1Br
InChIInChI=1S/C15H18BrN3O/c1-9-3-4-11(8-13(9)16)14-18-15(20-19-14)12-5-6-17-10(2)7-12/h3-4,8,10,12,17H,5-7H2,1-2H3
InChIKeyLEPGATDVLWSFFC-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromo-4-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 107916391
3-(3-fluoro-4-methylphenyl)-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride
CID 120837142
3-(3,4-dichlorophenyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743582
4-[5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888982
cis-(1S,3R)-3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323699
3-(3-chloro-4-fluorophenyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743414
3-(3,5-difluorophenyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743347
(3R,5R)-5-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 107916258
5-(2-methylpiperidin-4-yl)-3-thiophen-2-yl-1,2,4-oxadiazole
CID 106743244
5-[(2S,4S)-2-methylpiperidin-4-yl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 120835592
5-[(2S,4S)-2-methylpiperidin-4-yl]-3-[4-(phenoxymethyl)phenyl]-1,2,4-oxadiazole
CID 120839428
3-[(3,4-dimethylphenyl)methyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743401

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylphenyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromo-4-methylphenyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole (CID 107916321) is 3-(3-bromo-4-methylphenyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromo-4-methylphenyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromo-4-methylphenyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(C3CCNC(C)C3)n2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methylphenyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole?
The InChIKey is LEPGATDVLWSFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-9-3-4-11(8-13(9)16)14-18-15(20-19-14)12-5-6-17-10(2)7-12/h3-4,8,10,12,17H,5-7H2,1-2H3.
What are the key properties of 3-(3-bromo-4-methylphenyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole?
3-(3-bromo-4-methylphenyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole has a molecular weight of 336.23 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylphenyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 107916321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).