3-(3-bromo-4-fluorophenyl)-5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole

C14H16BrFN4O — CID 82788334

IUPAC3-(3-bromo-4-fluorophenyl)-5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole
SMILESCC(c1nc(-c2ccc(F)c(Br)c2)no1)N1CCNCC1
InChIInChI=1S/C14H16BrFN4O/c1-9(20-6-4-17-5-7-20)14-18-13(19-21-14)10-2-3-12(16)11(15)8-10/h2-3,8-9,17H,4-7H2,1H3
InChIKeyNIPLPPCSNNABAU-UHFFFAOYSA-N
MW355.21 g/mol
LogP2.60
Rot. Bonds3

About 3-(3-bromo-4-fluorophenyl)-5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole

3-(3-bromo-4-fluorophenyl)-5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole (PubChem CID 82788334) has the molecular formula C14H16BrFN4O and a molecular weight of 355.21 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole
PubChem CID82788334
Molecular FormulaC14H16BrFN4O
Molecular Weight355.21 g/mol
Exact Mass354.05
IUPAC Name3-(3-bromo-4-fluorophenyl)-5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole
SMILESCC(c1nc(-c2ccc(F)c(Br)c2)no1)N1CCNCC1
InChIInChI=1S/C14H16BrFN4O/c1-9(20-6-4-17-5-7-20)14-18-13(19-21-14)10-2-3-12(16)11(15)8-10/h2-3,8-9,17H,4-7H2,1H3
InChIKeyNIPLPPCSNNABAU-UHFFFAOYSA-N
XLogP2.60
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-4-[5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136809988
3-(3-fluorophenyl)-5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole
CID 62311650
3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole
CID 82797957
1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]piperazine;hydrochloride
CID 171168635
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 82802644
[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
CID 82809079
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
CID 82810490
3-(3-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 82810491
2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenol
CID 86993111
3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 99823662
4-[1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]phenol
CID 78898660
5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole
CID 78881162

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole (CID 82788334) is 3-(3-bromo-4-fluorophenyl)-5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole is CC(c1nc(-c2ccc(F)c(Br)c2)no1)N1CCNCC1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole?
The InChIKey is NIPLPPCSNNABAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN4O/c1-9(20-6-4-17-5-7-20)14-18-13(19-21-14)10-2-3-12(16)11(15)8-10/h2-3,8-9,17H,4-7H2,1H3.
What are the key properties of 3-(3-bromo-4-fluorophenyl)-5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole?
3-(3-bromo-4-fluorophenyl)-5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole has a molecular weight of 355.21 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 82788334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).