2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenol

C21H23FN4O2 — CID 86993111

IUPAC2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenol
SMILESCc1cc(-c2noc(C(C)N3CCN(c4ccccc4O)CC3)n2)ccc1F
InChIInChI=1S/C21H23FN4O2/c1-14-13-16(7-8-17(14)22)20-23-21(28-24-20)15(2)25-9-11-26(12-10-25)18-5-3-4-6-19(18)27/h3-8,13,15,27H,9-12H2,1-2H3
InChIKeyASOGWWZZICAIAU-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.77
Rot. Bonds4

About 2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenol

2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenol (PubChem CID 86993111) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenol
PubChem CID86993111
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenol
SMILESCc1cc(-c2noc(C(C)N3CCN(c4ccccc4O)CC3)n2)ccc1F
InChIInChI=1S/C21H23FN4O2/c1-14-13-16(7-8-17(14)22)20-23-21(28-24-20)15(2)25-9-11-26(12-10-25)18-5-3-4-6-19(18)27/h3-8,13,15,27H,9-12H2,1-2H3
InChIKeyASOGWWZZICAIAU-UHFFFAOYSA-N
XLogP3.77
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-fluoro-4-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenyl]ethanone
CID 78881465
5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole
CID 78881162
4-[1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]phenol
CID 78898660
2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78881389
N-benzyl-2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide
CID 78898091
1-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 78899147
1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-3-ol
CID 110892569
3-(4-fluoro-3-methylphenyl)-5-[1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
CID 78896836
[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 78881158
3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole
CID 99821665
2-[[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]quinazolin-4-amine
CID 78898819
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66263585

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenol?
The IUPAC name of 2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenol (CID 86993111) is 2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenol.
What is the SMILES notation for 2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenol?
The canonical SMILES for 2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenol is Cc1cc(-c2noc(C(C)N3CCN(c4ccccc4O)CC3)n2)ccc1F.
What is the InChIKey of 2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenol?
The InChIKey is ASOGWWZZICAIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-14-13-16(7-8-17(14)22)20-23-21(28-24-20)15(2)25-9-11-26(12-10-25)18-5-3-4-6-19(18)27/h3-8,13,15,27H,9-12H2,1-2H3.
What are the key properties of 2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenol?
2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenol has a molecular weight of 382.44 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenol is sourced from PubChem (CID 86993111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).