5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid

C10H12N4O4 — CID 114186501

IUPAC5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESCc1noc(CCNCc2cc(C(=O)O)no2)n1
InChIInChI=1S/C10H12N4O4/c1-6-12-9(18-13-6)2-3-11-5-7-4-8(10(15)16)14-17-7/h4,11H,2-3,5H2,1H3,(H,15,16)
InChIKeyLLJUWAHYBSWXNQ-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.40
Rot. Bonds6

About 5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid

5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 114186501) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is 5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID114186501
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESCc1noc(CCNCc2cc(C(=O)O)no2)n1
InChIInChI=1S/C10H12N4O4/c1-6-12-9(18-13-6)2-3-11-5-7-4-8(10(15)16)14-17-7/h4,11H,2-3,5H2,1H3,(H,15,16)
InChIKeyLLJUWAHYBSWXNQ-UHFFFAOYSA-N
XLogP0.40
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid
CID 114185805
5-[(2-hydroxyethylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 103238258
2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid
CID 106419648
5-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103257001
5-[(4-hydroxybutylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 106842840
5-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]furan-3-carboxylic acid
CID 104608731
5-[[2-(carbamoylamino)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103262446
N-[(5-bromofuran-2-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103527173
5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]pyrazine-2-carboxylic acid
CID 114186390
5-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 106036943
5-[[2-(2-methoxyphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 106261771
[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]methanol
CID 106416528

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid (CID 114186501) is 5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid is Cc1noc(CCNCc2cc(C(=O)O)no2)n1.
What is the InChIKey of 5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is LLJUWAHYBSWXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4/c1-6-12-9(18-13-6)2-3-11-5-7-4-8(10(15)16)14-17-7/h4,11H,2-3,5H2,1H3,(H,15,16).
What are the key properties of 5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 252.23 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 114186501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).