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

C13H13N3O4 — CID 43351280

IUPAC3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid
SMILESCc1noc(CCC(=O)Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C13H13N3O4/c1-8-14-12(20-16-8)6-5-11(17)15-10-4-2-3-9(7-10)13(18)19/h2-4,7H,5-6H2,1H3,(H,15,17)(H,18,19)
InChIKeyOZYBUSVUAWLXOY-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.65
Rot. Bonds5

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

3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid (PubChem CID 43351280) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid
PubChem CID43351280
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid
SMILESCc1noc(CCC(=O)Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C13H13N3O4/c1-8-14-12(20-16-8)6-5-11(17)15-10-4-2-3-9(7-10)13(18)19/h2-4,7H,5-6H2,1H3,(H,15,17)(H,18,19)
InChIKeyOZYBUSVUAWLXOY-UHFFFAOYSA-N
XLogP1.65
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-5-methylsulfonylbenzoic acid
CID 119257644
N-(3,5-dimethylphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 86917576
6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]pyridine-3-carboxylic acid
CID 61319613
N-(4-bromo-3-methylphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 86917572
2-hydroxy-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid
CID 104832953
N-(3-bromophenyl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 110677484
N-(3-bromophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 99773154
N,N-dimethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide
CID 38817806
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 3826214
4-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]ethyl]benzoic acid
CID 119168608
N-ethyl-3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzamide
CID 46616250
N-(3-hydroxyphenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17354549

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid?
The IUPAC name of 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid (CID 43351280) is 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid?
The canonical SMILES for 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid is Cc1noc(CCC(=O)Nc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid?
The InChIKey is OZYBUSVUAWLXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-8-14-12(20-16-8)6-5-11(17)15-10-4-2-3-9(7-10)13(18)19/h2-4,7H,5-6H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid?
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid has a molecular weight of 275.26 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 43351280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).