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

C12H11FN4O4 — CID 106402692

IUPAC4-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
SMILESCc1nc(CNC(=O)Nc2cc(F)ccc2C(=O)O)no1
InChIInChI=1S/C12H11FN4O4/c1-6-15-10(17-21-6)5-14-12(20)16-9-4-7(13)2-3-8(9)11(18)19/h2-4H,5H2,1H3,(H,18,19)(H2,14,16,20)
InChIKeySBGMFBQEENDAJY-UHFFFAOYSA-N
MW294.24 g/mol
LogP1.54
Rot. Bonds4

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

4-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid (PubChem CID 106402692) has the molecular formula C12H11FN4O4 and a molecular weight of 294.24 g/mol. Its IUPAC name is 4-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
PubChem CID106402692
Molecular FormulaC12H11FN4O4
Molecular Weight294.24 g/mol
Exact Mass294.08
IUPAC Name4-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
SMILESCc1nc(CNC(=O)Nc2cc(F)ccc2C(=O)O)no1
InChIInChI=1S/C12H11FN4O4/c1-6-15-10(17-21-6)5-14-12(20)16-9-4-7(13)2-3-8(9)11(18)19/h2-4H,5H2,1H3,(H,18,19)(H2,14,16,20)
InChIKeySBGMFBQEENDAJY-UHFFFAOYSA-N
XLogP1.54
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(difluoromethoxy)-5-fluorophenyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 71919099
5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402962
2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402619
4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402704
2-methyl-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402861
4-chloro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402682
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 106402593
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid
CID 61199325
4-fluoro-2-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 103820316
2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-fluorobenzoic acid
CID 61465706
1-(3-aminophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 106401387
1-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 75374809

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 4-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid (CID 106402692) is 4-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid is Cc1nc(CNC(=O)Nc2cc(F)ccc2C(=O)O)no1.
What is the InChIKey of 4-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is SBGMFBQEENDAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O4/c1-6-15-10(17-21-6)5-14-12(20)16-9-4-7(13)2-3-8(9)11(18)19/h2-4H,5H2,1H3,(H,18,19)(H2,14,16,20).
What are the key properties of 4-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid?
4-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 294.24 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 106402692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).