2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone

C22H24N4O4 — CID 46266568

IUPAC2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ccc(-c2noc(-c3cccc(OCC(=O)N4CCN(C)CC4)c3)n2)cc1
InChIInChI=1S/C22H24N4O4/c1-25-10-12-26(13-11-25)20(27)15-29-19-5-3-4-17(14-19)22-23-21(24-30-22)16-6-8-18(28-2)9-7-16/h3-9,14H,10-13,15H2,1-2H3
InChIKeyCKIPKNDLDPDZFN-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.57
Rot. Bonds6

About 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone

2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 46266568) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID46266568
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ccc(-c2noc(-c3cccc(OCC(=O)N4CCN(C)CC4)c3)n2)cc1
InChIInChI=1S/C22H24N4O4/c1-25-10-12-26(13-11-25)20(27)15-29-19-5-3-4-17(14-19)22-23-21(24-30-22)16-6-8-18(28-2)9-7-16/h3-9,14H,10-13,15H2,1-2H3
InChIKeyCKIPKNDLDPDZFN-UHFFFAOYSA-N
XLogP2.57
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 25238363
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]ethanone
CID 46266562
2-[3-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-morpholin-4-ylethanone
CID 50754150
2-[3-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-morpholin-4-ylethanone
CID 45032454
2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-phenylethanone
CID 83284781
1-morpholin-4-yl-2-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]ethanone
CID 46266743
N-(4-methoxyphenyl)-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]acetamide
CID 46266503
2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone
CID 46266638
1-(4-benzylpiperazin-1-yl)-2-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]ethanone
CID 46266774
2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122343448
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 44621438
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 78835844

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone (CID 46266568) is 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone is COc1ccc(-c2noc(-c3cccc(OCC(=O)N4CCN(C)CC4)c3)n2)cc1.
What is the InChIKey of 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is CKIPKNDLDPDZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-25-10-12-26(13-11-25)20(27)15-29-19-5-3-4-17(14-19)22-23-21(24-30-22)16-6-8-18(28-2)9-7-16/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone?
2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 408.46 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 46266568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).