[4-(thiophene-2-carbonylamino)phenyl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate

C23H16F2N2O4S — CID 30257558

IUPAC[4-(thiophene-2-carbonylamino)phenyl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESO=C(CCc1ncc(-c2ccc(F)cc2F)o1)Oc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C23H16F2N2O4S/c24-14-3-8-17(18(25)12-14)19-13-26-21(31-19)9-10-22(28)30-16-6-4-15(5-7-16)27-23(29)20-2-1-11-32-20/h1-8,11-13H,9-10H2,(H,27,29)
InChIKeyGDHPQHLHFCORGG-UHFFFAOYSA-N
MW454.45 g/mol
LogP5.47
Rot. Bonds7

About [4-(thiophene-2-carbonylamino)phenyl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate

[4-(thiophene-2-carbonylamino)phenyl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate (PubChem CID 30257558) has the molecular formula C23H16F2N2O4S and a molecular weight of 454.45 g/mol. Its IUPAC name is [4-(thiophene-2-carbonylamino)phenyl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Name[4-(thiophene-2-carbonylamino)phenyl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
PubChem CID30257558
Molecular FormulaC23H16F2N2O4S
Molecular Weight454.45 g/mol
Exact Mass454.08
IUPAC Name[4-(thiophene-2-carbonylamino)phenyl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESO=C(CCc1ncc(-c2ccc(F)cc2F)o1)Oc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C23H16F2N2O4S/c24-14-3-8-17(18(25)12-14)19-13-26-21(31-19)9-10-22(28)30-16-6-4-15(5-7-16)27-23(29)20-2-1-11-32-20/h1-8,11-13H,9-10H2,(H,27,29)
InChIKeyGDHPQHLHFCORGG-UHFFFAOYSA-N
XLogP5.47
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(thiophene-2-carbonylamino)phenyl] 3-(4-fluorophenyl)propanoate
CID 35624176
(2-fluorophenyl)methyl 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 55486440
[4-(thiophene-2-carbonylamino)phenyl] 3-pyridin-3-ylpropanoate
CID 36666034
[4-(thiophene-2-carbonylamino)phenyl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 35625078
N-(3,5-dichlorophenyl)-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16590665
[4-(thiophene-2-carbonylamino)phenyl] 3-(4-methoxyphenyl)propanoate
CID 34756076
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 16596736
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 32990182
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]-N-[2-(methylamino)ethyl]propanamide;dihydrochloride
CID 119501785
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 16593746
(4-cyano-2-methoxyphenyl) 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 16597254

Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
The IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate (CID 30257558) is [4-(thiophene-2-carbonylamino)phenyl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for [4-(thiophene-2-carbonylamino)phenyl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for [4-(thiophene-2-carbonylamino)phenyl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate is O=C(CCc1ncc(-c2ccc(F)cc2F)o1)Oc1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of [4-(thiophene-2-carbonylamino)phenyl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
The InChIKey is GDHPQHLHFCORGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N2O4S/c24-14-3-8-17(18(25)12-14)19-13-26-21(31-19)9-10-22(28)30-16-6-4-15(5-7-16)27-23(29)20-2-1-11-32-20/h1-8,11-13H,9-10H2,(H,27,29).
What are the key properties of [4-(thiophene-2-carbonylamino)phenyl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
[4-(thiophene-2-carbonylamino)phenyl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate has a molecular weight of 454.45 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophene-2-carbonylamino)phenyl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 30257558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).