4-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]benzoic acid

C12H11FN4O4 — CID 106404110

IUPAC4-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]benzoic acid
SMILESO=C(NCCc1ncno1)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H11FN4O4/c13-8-2-1-7(11(18)19)5-9(8)17-12(20)14-4-3-10-15-6-16-21-10/h1-2,5-6H,3-4H2,(H,18,19)(H2,14,17,20)
InChIKeyLUKVEPBJKXKKQS-UHFFFAOYSA-N
MW294.24 g/mol
LogP1.27
Rot. Bonds5

About 4-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]benzoic acid

4-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]benzoic acid (PubChem CID 106404110) has the molecular formula C12H11FN4O4 and a molecular weight of 294.24 g/mol. Its IUPAC name is 4-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]benzoic acid
PubChem CID106404110
Molecular FormulaC12H11FN4O4
Molecular Weight294.24 g/mol
Exact Mass294.08
IUPAC Name4-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]benzoic acid
SMILESO=C(NCCc1ncno1)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H11FN4O4/c13-8-2-1-7(11(18)19)5-9(8)17-12(20)14-4-3-10-15-6-16-21-10/h1-2,5-6H,3-4H2,(H,18,19)(H2,14,17,20)
InChIKeyLUKVEPBJKXKKQS-UHFFFAOYSA-N
XLogP1.27
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid
CID 106403853
4-fluoro-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 113480302
4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid
CID 61192584
4-fluoro-3-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461761
2-fluoro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 103765613
1-methyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]urea
CID 103743952
5-bromo-2-fluoro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 103744021
4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid
CID 63705581
2-hydroxy-3-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106404133
2,6-dihydroxy-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 103890610
3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid
CID 65042599
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid
CID 61180473

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 4-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]benzoic acid (CID 106404110) is 4-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]benzoic acid is O=C(NCCc1ncno1)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]benzoic acid?
The InChIKey is LUKVEPBJKXKKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O4/c13-8-2-1-7(11(18)19)5-9(8)17-12(20)14-4-3-10-15-6-16-21-10/h1-2,5-6H,3-4H2,(H,18,19)(H2,14,17,20).
What are the key properties of 4-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]benzoic acid?
4-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]benzoic acid has a molecular weight of 294.24 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 106404110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).