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

C11H13N3O4 — CID 114184161

IUPAC3-methyl-5-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]furan-2-carboxylic acid
SMILESCc1cc(CNCCc2ncon2)oc1C(=O)O
InChIInChI=1S/C11H13N3O4/c1-7-4-8(18-10(7)11(15)16)5-12-3-2-9-13-6-17-14-9/h4,6,12H,2-3,5H2,1H3,(H,15,16)
InChIKeyHHRDBJJSNRBNJQ-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.00
Rot. Bonds6

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

3-methyl-5-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]furan-2-carboxylic acid (PubChem CID 114184161) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-methyl-5-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]furan-2-carboxylic acid
PubChem CID114184161
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name3-methyl-5-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]furan-2-carboxylic acid
SMILESCc1cc(CNCCc2ncon2)oc1C(=O)O
InChIInChI=1S/C11H13N3O4/c1-7-4-8(18-10(7)11(15)16)5-12-3-2-9-13-6-17-14-9/h4,6,12H,2-3,5H2,1H3,(H,15,16)
InChIKeyHHRDBJJSNRBNJQ-UHFFFAOYSA-N
XLogP1.00
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methyl-5-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]furan-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
3-methyl-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]furan-2-carboxylic acid
CID 103247021
3-methyl-5-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]furan-2-carboxylic acid
CID 103268845
3-methyl-5-[(3-phenylpropylamino)methyl]furan-2-carboxylic acid
CID 103239828
5-[[2-(4-methoxyphenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 103232742
5-[[2-(diethylamino)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 103234085
5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103244324
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
5-[(2-cyclopentylethylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103240042
2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzoic acid
CID 106402027
N-[(5-fluoro-2-methylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183458
5-[[2-[ethyl(propyl)amino]ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 114133673

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]furan-2-carboxylic acid (CID 114184161) is 3-methyl-5-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]furan-2-carboxylic acid is Cc1cc(CNCCc2ncon2)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]furan-2-carboxylic acid?
The InChIKey is HHRDBJJSNRBNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-7-4-8(18-10(7)11(15)16)5-12-3-2-9-13-6-17-14-9/h4,6,12H,2-3,5H2,1H3,(H,15,16).
What are the key properties of 3-methyl-5-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]furan-2-carboxylic acid?
3-methyl-5-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]furan-2-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 114184161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).