2-(2,6-dimethylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone

C21H24N4O3S — CID 24609979

IUPAC2-(2,6-dimethylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
SMILESCc1cccc(C)c1OCC(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C21H24N4O3S/c1-15-5-3-6-16(2)20(15)27-14-19(26)25-10-8-24(9-11-25)13-18-22-21(23-28-18)17-7-4-12-29-17/h3-7,12H,8-11,13-14H2,1-2H3
InChIKeyWCAYUVKDZRHJGU-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.14
Rot. Bonds6

About 2-(2,6-dimethylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone

2-(2,6-dimethylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 24609979) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
PubChem CID24609979
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name2-(2,6-dimethylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
SMILESCc1cccc(C)c1OCC(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C21H24N4O3S/c1-15-5-3-6-16(2)20(15)27-14-19(26)25-10-8-24(9-11-25)13-18-22-21(23-28-18)17-7-4-12-29-17/h3-7,12H,8-11,13-14H2,1-2H3
InChIKeyWCAYUVKDZRHJGU-UHFFFAOYSA-N
XLogP3.14
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-tert-butylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 26084009
1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 24590879
(2,3-dimethylphenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 32900756
3-(3-methylphenyl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 51323700
1-[3-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethoxy]phenyl]pyrrolidin-2-one
CID 24610009
1-(2,5-dimethylphenyl)-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butane-1,4-dione
CID 30126615
8-methyl-3-[4-oxo-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butyl]quinazolin-4-one
CID 24610050
3-(2-hydroxyphenyl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 30126215
(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-naphthalen-1-yl-N-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]acetamide
CID 16606338
(2-methylfuran-3-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30126332
(4-butoxyphenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 32900914

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,6-dimethylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone (CID 24609979) is 2-(2,6-dimethylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,6-dimethylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone is Cc1cccc(C)c1OCC(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1.
What is the InChIKey of 2-(2,6-dimethylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is WCAYUVKDZRHJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-15-5-3-6-16(2)20(15)27-14-19(26)25-10-8-24(9-11-25)13-18-22-21(23-28-18)17-7-4-12-29-17/h3-7,12H,8-11,13-14H2,1-2H3.
What are the key properties of 2-(2,6-dimethylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone?
2-(2,6-dimethylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 412.52 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 24609979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).