[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate

C21H23F2N3O5 — CID 55541606

IUPAC[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCC(=O)N1CCN(C(=O)C(C)OC(=O)CCc2ncc(-c3ccc(F)cc3F)o2)CC1
InChIInChI=1S/C21H23F2N3O5/c1-13(21(29)26-9-7-25(8-10-26)14(2)27)30-20(28)6-5-19-24-12-18(31-19)16-4-3-15(22)11-17(16)23/h3-4,11-13H,5-10H2,1-2H3
InChIKeyQGOUDIAIAMXIRU-UHFFFAOYSA-N
MW435.43 g/mol
LogP2.17
Rot. Bonds6

About [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate

[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate (PubChem CID 55541606) has the molecular formula C21H23F2N3O5 and a molecular weight of 435.43 g/mol. Its IUPAC name is [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Name[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
PubChem CID55541606
Molecular FormulaC21H23F2N3O5
Molecular Weight435.43 g/mol
Exact Mass435.16
IUPAC Name[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCC(=O)N1CCN(C(=O)C(C)OC(=O)CCc2ncc(-c3ccc(F)cc3F)o2)CC1
InChIInChI=1S/C21H23F2N3O5/c1-13(21(29)26-9-7-25(8-10-26)14(2)27)30-20(28)6-5-19-24-12-18(31-19)16-4-3-15(22)11-17(16)23/h3-4,11-13H,5-10H2,1-2H3
InChIKeyQGOUDIAIAMXIRU-UHFFFAOYSA-N
XLogP2.17
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 18135516
(2-fluorophenyl)methyl 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 55486440
2-(2-oxopyrrolidin-1-yl)ethyl 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 55485620
N-(2-aminoethyl)-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 119383503
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119650098
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]propanamide
CID 55887392
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[2-(methylamino)ethyl]propanamide;dihydrochloride
CID 119501785
(4-cyano-2-methoxyphenyl) 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 16597254
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride
CID 119540119
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 16625685
propan-2-yl 3-[3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-3-phenylpropanoate
CID 134011520
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 18162891

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
The IUPAC name of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate (CID 55541606) is [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate is CC(=O)N1CCN(C(=O)C(C)OC(=O)CCc2ncc(-c3ccc(F)cc3F)o2)CC1.
What is the InChIKey of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
The InChIKey is QGOUDIAIAMXIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O5/c1-13(21(29)26-9-7-25(8-10-26)14(2)27)30-20(28)6-5-19-24-12-18(31-19)16-4-3-15(22)11-17(16)23/h3-4,11-13H,5-10H2,1-2H3.
What are the key properties of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate has a molecular weight of 435.43 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 55541606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).