3-[(3-bromophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole

C13H14BrN3O — CID 93244202

IUPAC3-[(3-bromophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESBrc1cccc(Cc2noc([C@@H]3CCCN3)n2)c1
InChIInChI=1S/C13H14BrN3O/c14-10-4-1-3-9(7-10)8-12-16-13(18-17-12)11-5-2-6-15-11/h1,3-4,7,11,15H,2,5-6,8H2/t11-/m0/s1
InChIKeyQCEKALGVXJZGRK-NSHDSACASA-N
MW308.18 g/mol
LogP2.85
Rot. Bonds3

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

3-[(3-bromophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 93244202) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID93244202
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name3-[(3-bromophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESBrc1cccc(Cc2noc([C@@H]3CCCN3)n2)c1
InChIInChI=1S/C13H14BrN3O/c14-10-4-1-3-9(7-10)8-12-16-13(18-17-12)11-5-2-6-15-11/h1,3-4,7,11,15H,2,5-6,8H2/t11-/m0/s1
InChIKeyQCEKALGVXJZGRK-NSHDSACASA-N
XLogP2.85
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-fluorophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900480
3-[(3-fluorophenyl)methyl]-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole;hydrochloride
CID 120893922
5-(azepan-2-yl)-3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole
CID 64561284
3-(pyridin-3-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 55087040
3-[(3,5-dimethylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 62595921
2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
CID 63345954
4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 63348650
3-[(2-chloro-6-fluorophenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63024370
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900536
5-piperidin-2-yl-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 62502676
3-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900529
3-[(3-fluorophenyl)methyl]-5-(4-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 114424846

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(3-bromophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole (CID 93244202) is 3-[(3-bromophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole is Brc1cccc(Cc2noc([C@@H]3CCCN3)n2)c1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is QCEKALGVXJZGRK-NSHDSACASA-N. The full InChI is InChI=1S/C13H14BrN3O/c14-10-4-1-3-9(7-10)8-12-16-13(18-17-12)11-5-2-6-15-11/h1,3-4,7,11,15H,2,5-6,8H2/t11-/m0/s1.
What are the key properties of 3-[(3-bromophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
3-[(3-bromophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 308.18 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 93244202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).