2-(2-bromo-4-fluorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one

C20H20BrFN4O3S — CID 55691267

IUPAC2-(2-bromo-4-fluorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCC(Oc1ccc(F)cc1Br)C(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C20H20BrFN4O3S/c1-13(28-16-5-4-14(22)11-15(16)21)20(27)26-8-6-25(7-9-26)12-18-23-19(24-29-18)17-3-2-10-30-17/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyFJSYKWYZCPRBDF-UHFFFAOYSA-N
MW495.37 g/mol
LogP3.81
Rot. Bonds6

About 2-(2-bromo-4-fluorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one

2-(2-bromo-4-fluorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 55691267) has the molecular formula C20H20BrFN4O3S and a molecular weight of 495.37 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID55691267
Molecular FormulaC20H20BrFN4O3S
Molecular Weight495.37 g/mol
Exact Mass494.04
IUPAC Name2-(2-bromo-4-fluorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCC(Oc1ccc(F)cc1Br)C(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C20H20BrFN4O3S/c1-13(28-16-5-4-14(22)11-15(16)21)20(27)26-8-6-25(7-9-26)12-18-23-19(24-29-18)17-3-2-10-30-17/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyFJSYKWYZCPRBDF-UHFFFAOYSA-N
XLogP3.81
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-chlorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 46581611
2-(4-methoxyphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 55518538
2-(4-methylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 24609977
2-(4-chlorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 24609995
(2R)-2-amino-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839831
2-phenyl-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-1-one
CID 46533225
2-(4-chlorophenoxy)-1-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]propan-1-one
CID 55447010
(2-fluoro-4-methoxyphenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 25488892
(2S)-2-(4-fluorophenoxy)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 25488740
3-propan-2-yl-5-[[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 43048660
(2-aminophenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 119946361
(7-fluoroquinoxalin-5-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 112844575

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(2-bromo-4-fluorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one (CID 55691267) is 2-(2-bromo-4-fluorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(2-bromo-4-fluorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(2-bromo-4-fluorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one is CC(Oc1ccc(F)cc1Br)C(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1.
What is the InChIKey of 2-(2-bromo-4-fluorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is FJSYKWYZCPRBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN4O3S/c1-13(28-16-5-4-14(22)11-15(16)21)20(27)26-8-6-25(7-9-26)12-18-23-19(24-29-18)17-3-2-10-30-17/h2-5,10-11,13H,6-9,12H2,1H3.
What are the key properties of 2-(2-bromo-4-fluorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one?
2-(2-bromo-4-fluorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 495.37 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55691267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).