[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate

C25H21FN2O4S — CID 46695183

IUPAC[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESO=C(COC(=O)CCc1ncc(-c2ccc(F)cc2)o1)NC(c1ccccc1)c1cccs1
InChIInChI=1S/C25H21FN2O4S/c26-19-10-8-17(9-11-19)20-15-27-23(32-20)12-13-24(30)31-16-22(29)28-25(21-7-4-14-33-21)18-5-2-1-3-6-18/h1-11,14-15,25H,12-13,16H2,(H,28,29)
InChIKeyKXVLJYBIMOGCBN-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.92
Rot. Bonds9

About [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate

[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate (PubChem CID 46695183) has the molecular formula C25H21FN2O4S and a molecular weight of 464.52 g/mol. Its IUPAC name is [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Name[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
PubChem CID46695183
Molecular FormulaC25H21FN2O4S
Molecular Weight464.52 g/mol
Exact Mass464.12
IUPAC Name[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESO=C(COC(=O)CCc1ncc(-c2ccc(F)cc2)o1)NC(c1ccccc1)c1cccs1
InChIInChI=1S/C25H21FN2O4S/c26-19-10-8-17(9-11-19)20-15-27-23(32-20)12-13-24(30)31-16-22(29)28-25(21-7-4-14-33-21)18-5-2-1-3-6-18/h1-11,14-15,25H,12-13,16H2,(H,28,29)
InChIKeyKXVLJYBIMOGCBN-UHFFFAOYSA-N
XLogP4.92
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 46613933
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 55509021
phenacyl 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 42490600
(1R)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-1-phenyl-1-thiophen-2-ylmethanamine
CID 8864475
(1S)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-1-phenyl-1-thiophen-2-ylmethanamine
CID 8864461
[2-(2-methylanilino)-2-oxoethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 42490358
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-oxopentanoate
CID 9199170
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 42490887
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 42490524
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 42491257
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-thiophen-3-ylpropanoate
CID 8631099
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 42490406

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The IUPAC name of [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate (CID 46695183) is [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate is O=C(COC(=O)CCc1ncc(-c2ccc(F)cc2)o1)NC(c1ccccc1)c1cccs1.
What is the InChIKey of [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The InChIKey is KXVLJYBIMOGCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4S/c26-19-10-8-17(9-11-19)20-15-27-23(32-20)12-13-24(30)31-16-22(29)28-25(21-7-4-14-33-21)18-5-2-1-3-6-18/h1-11,14-15,25H,12-13,16H2,(H,28,29).
What are the key properties of [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate has a molecular weight of 464.52 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 46695183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).