3-[(3,4-difluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-oxadiazole

C13H14F2N4O — CID 118396413

IUPAC3-[(3,4-difluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-oxadiazole
SMILESFc1ccc(Cc2noc(N3CCNCC3)n2)cc1F
InChIInChI=1S/C13H14F2N4O/c14-10-2-1-9(7-11(10)15)8-12-17-13(20-18-12)19-5-3-16-4-6-19/h1-2,7,16H,3-6,8H2
InChIKeyMQZJEFWUAOQJLH-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.35
Rot. Bonds3

About 3-[(3,4-difluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-oxadiazole

3-[(3,4-difluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-oxadiazole (PubChem CID 118396413) has the molecular formula C13H14F2N4O and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-oxadiazole
PubChem CID118396413
Molecular FormulaC13H14F2N4O
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-[(3,4-difluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-oxadiazole
SMILESFc1ccc(Cc2noc(N3CCNCC3)n2)cc1F
InChIInChI=1S/C13H14F2N4O/c14-10-2-1-9(7-11(10)15)8-12-17-13(20-18-12)19-5-3-16-4-6-19/h1-2,7,16H,3-6,8H2
InChIKeyMQZJEFWUAOQJLH-UHFFFAOYSA-N
XLogP1.35
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Butalamine
CID 30949
N-{2-[1-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)-2-piperidinyl]ethyl}acetamide
CID 16187584
1-[3-(2-Fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine
CID 53007623
4-(3-Benzyl-1,2,4-oxadiazol-5-yl)piperidine
CID 41541757
US11433053, Example 247
CID 148439934
US11433053, Example 159
CID 149536430
US11433053, Example 246
CID 149562003
1-(1-{[3-(2-Fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one
CID 16191386
N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide
CID 24792144
3-(2-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,4-oxadiazol-5-amine
CID 45106876
N-({1-[(2-Fluorophenyl)methyl]piperidin-4-YL}methyl)-3-phenyl-1,2,4-oxadiazol-5-amine
CID 45106944
N-[(1-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)methyl]acetamide
CID 45215418

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-oxadiazole (CID 118396413) is 3-[(3,4-difluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-oxadiazole is Fc1ccc(Cc2noc(N3CCNCC3)n2)cc1F.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-oxadiazole?
The InChIKey is MQZJEFWUAOQJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O/c14-10-2-1-9(7-11(10)15)8-12-17-13(20-18-12)19-5-3-16-4-6-19/h1-2,7,16H,3-6,8H2.
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-oxadiazole?
3-[(3,4-difluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-oxadiazole has a molecular weight of 280.28 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-oxadiazole is sourced from PubChem (CID 118396413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).