3-(2-bromo-4-methylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole

C13H14BrN3O — CID 114015433

IUPAC3-(2-bromo-4-methylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc([C@@H]3CCCN3)n2)c(Br)c1
InChIInChI=1S/C13H14BrN3O/c1-8-4-5-9(10(14)7-8)12-16-13(18-17-12)11-3-2-6-15-11/h4-5,7,11,15H,2-3,6H2,1H3/t11-/m0/s1
InChIKeyCTTRIFICHUKPEN-NSHDSACASA-N
MW308.18 g/mol
LogP3.23
Rot. Bonds2

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

3-(2-bromo-4-methylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 114015433) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID114015433
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name3-(2-bromo-4-methylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc([C@@H]3CCCN3)n2)c(Br)c1
InChIInChI=1S/C13H14BrN3O/c1-8-4-5-9(10(14)7-8)12-16-13(18-17-12)11-3-2-6-15-11/h4-5,7,11,15H,2-3,6H2,1H3/t11-/m0/s1
InChIKeyCTTRIFICHUKPEN-NSHDSACASA-N
XLogP3.23
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-bromo-4-fluorophenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 107280122
3-(4-bromo-2-methylphenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103083276
3-(2-bromo-4-fluorophenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 107280008
3-(2-methoxy-4-methylphenyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 106789490
(3R,5R)-5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 107915084
5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 107915122
2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 107915071
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-(4-fluoro-2-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 81274408
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-bromo-4-methylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole (CID 114015433) is 3-(2-bromo-4-methylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-bromo-4-methylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-bromo-4-methylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole is Cc1ccc(-c2noc([C@@H]3CCCN3)n2)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is CTTRIFICHUKPEN-NSHDSACASA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-8-4-5-9(10(14)7-8)12-16-13(18-17-12)11-3-2-6-15-11/h4-5,7,11,15H,2-3,6H2,1H3/t11-/m0/s1.
What are the key properties of 3-(2-bromo-4-methylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
3-(2-bromo-4-methylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 308.18 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 114015433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).