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

C10H11N3O4 — CID 104608731

IUPAC5-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]furan-3-carboxylic acid
SMILESCc1noc(CNCc2cc(C(=O)O)co2)n1
InChIInChI=1S/C10H11N3O4/c1-6-12-9(17-13-6)4-11-3-8-2-7(5-16-8)10(14)15/h2,5,11H,3-4H2,1H3,(H,14,15)
InChIKeyYRMPJSDKZSYXTH-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.96
Rot. Bonds5

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

5-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]furan-3-carboxylic acid (PubChem CID 104608731) has the molecular formula C10H11N3O4 and a molecular weight of 237.22 g/mol. Its IUPAC name is 5-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]furan-3-carboxylic acid
PubChem CID104608731
Molecular FormulaC10H11N3O4
Molecular Weight237.22 g/mol
Exact Mass237.07
IUPAC Name5-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]furan-3-carboxylic acid
SMILESCc1noc(CNCc2cc(C(=O)O)co2)n1
InChIInChI=1S/C10H11N3O4/c1-6-12-9(17-13-6)4-11-3-8-2-7(5-16-8)10(14)15/h2,5,11H,3-4H2,1H3,(H,14,15)
InChIKeyYRMPJSDKZSYXTH-UHFFFAOYSA-N
XLogP0.96
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]furan-3-carboxylic acid
CID 104608825
4-fluoro-3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzoic acid
CID 107452603
5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 114186501
5-methyl-4-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]thiophene-2-carboxylic acid
CID 103241491
5-[[(4-bromophenyl)methylamino]methyl]furan-3-carboxylic acid
CID 104608030
5-[[3-(methanesulfonamido)propylamino]methyl]furan-3-carboxylic acid
CID 106332873
3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid
CID 82800768
1,3-dimethyl-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]pyrazole-4-carboxylic acid
CID 63757598
4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid
CID 114185805
5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]furan-3-carboxylic acid
CID 104608919
5-[[(2-methoxyphenyl)methylamino]methyl]furan-3-carboxylic acid
CID 104607925
5-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid
CID 104609338

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]furan-3-carboxylic acid (CID 104608731) is 5-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]furan-3-carboxylic acid is Cc1noc(CNCc2cc(C(=O)O)co2)n1.
What is the InChIKey of 5-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]furan-3-carboxylic acid?
The InChIKey is YRMPJSDKZSYXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4/c1-6-12-9(17-13-6)4-11-3-8-2-7(5-16-8)10(14)15/h2,5,11H,3-4H2,1H3,(H,14,15).
What are the key properties of 5-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]furan-3-carboxylic acid?
5-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]furan-3-carboxylic acid has a molecular weight of 237.22 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).