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

C15H17N3O4 — CID 119168608

IUPAC4-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]ethyl]benzoic acid
SMILESCc1noc(CCC(=O)NCCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C15H17N3O4/c1-10-17-14(22-18-10)7-6-13(19)16-9-8-11-2-4-12(5-3-11)15(20)21/h2-5H,6-9H2,1H3,(H,16,19)(H,20,21)
InChIKeyMZOBZDGJSPUXCL-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.37
Rot. Bonds7

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

4-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]ethyl]benzoic acid (PubChem CID 119168608) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]ethyl]benzoic acid
PubChem CID119168608
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name4-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]ethyl]benzoic acid
SMILESCc1noc(CCC(=O)NCCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C15H17N3O4/c1-10-17-14(22-18-10)7-6-13(19)16-9-8-11-2-4-12(5-3-11)15(20)21/h2-5H,6-9H2,1H3,(H,16,19)(H,20,21)
InChIKeyMZOBZDGJSPUXCL-UHFFFAOYSA-N
XLogP1.37
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-aminophenyl)ethyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide;hydrochloride
CID 119549376
4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid
CID 114185805
6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]pyridine-3-carboxylic acid
CID 61319613
4-[methyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]benzoic acid
CID 104698150
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[4-(phenylmethoxymethyl)phenyl]methyl]propanamide
CID 86998505
3-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 106415377
3-(methylamino)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 106416348
3-(2-aminophenyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 107329579
4-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]ethyl]benzoic acid
CID 43665789
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid
CID 43351280
4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid
CID 119168685

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]ethyl]benzoic acid (CID 119168608) is 4-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]ethyl]benzoic acid is Cc1noc(CCC(=O)NCCc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]ethyl]benzoic acid?
The InChIKey is MZOBZDGJSPUXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-10-17-14(22-18-10)7-6-13(19)16-9-8-11-2-4-12(5-3-11)15(20)21/h2-5H,6-9H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 4-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]ethyl]benzoic acid?
4-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]ethyl]benzoic acid has a molecular weight of 303.32 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]ethyl]benzoic acid is sourced from PubChem (CID 119168608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).