3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-butylpropanamide

C15H18BrN3O2 — CID 99722466

IUPAC3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-butylpropanamide
SMILESCCCCNC(=O)CCc1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C15H18BrN3O2/c1-2-3-10-17-13(20)8-9-14-18-15(19-21-14)11-4-6-12(16)7-5-11/h4-7H,2-3,8-10H2,1H3,(H,17,20)
InChIKeyZHVNQKLBEBMVQY-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.35
Rot. Bonds7

About 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-butylpropanamide

3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-butylpropanamide (PubChem CID 99722466) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-butylpropanamide.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-butylpropanamide
PubChem CID99722466
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-butylpropanamide
SMILESCCCCNC(=O)CCc1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C15H18BrN3O2/c1-2-3-10-17-13(20)8-9-14-18-15(19-21-14)11-4-6-12(16)7-5-11/h4-7H,2-3,8-10H2,1H3,(H,17,20)
InChIKeyZHVNQKLBEBMVQY-UHFFFAOYSA-N
XLogP3.35
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18150912
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-ethoxypropyl)propanamide
CID 100759815
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-nonylpropanamide
CID 55554395
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 27256344
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-propylpropanamide
CID 3159509
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 100759222
N-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83289198
3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 17101446
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-pentylbutanamide
CID 38885235
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-pentylpropanamide
CID 18108283
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-fluoropropan-2-yl]propanamide
CID 166260796
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 18148189

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-butylpropanamide?
The IUPAC name of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-butylpropanamide (CID 99722466) is 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-butylpropanamide.
What is the SMILES notation for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-butylpropanamide?
The canonical SMILES for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-butylpropanamide is CCCCNC(=O)CCc1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-butylpropanamide?
The InChIKey is ZHVNQKLBEBMVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-2-3-10-17-13(20)8-9-14-18-15(19-21-14)11-4-6-12(16)7-5-11/h4-7H,2-3,8-10H2,1H3,(H,17,20).
What are the key properties of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-butylpropanamide?
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-butylpropanamide has a molecular weight of 352.23 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-butylpropanamide is sourced from PubChem (CID 99722466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).