5-[(1,2-oxazol-5-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid

C14H12N2O4 — CID 106419864

IUPAC5-[(1,2-oxazol-5-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(CNCc3ccno3)ccc2o1
InChIInChI=1S/C14H12N2O4/c17-14(18)13-6-10-5-9(1-2-12(10)19-13)7-15-8-11-3-4-16-20-11/h1-6,15H,7-8H2,(H,17,18)
InChIKeyPYPSKFCXMPWPDI-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.41
Rot. Bonds5

About 5-[(1,2-oxazol-5-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid

5-[(1,2-oxazol-5-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 106419864) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 5-[(1,2-oxazol-5-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1,2-oxazol-5-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID106419864
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name5-[(1,2-oxazol-5-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(CNCc3ccno3)ccc2o1
InChIInChI=1S/C14H12N2O4/c17-14(18)13-6-10-5-9(1-2-12(10)19-13)7-15-8-11-3-4-16-20-11/h1-6,15H,7-8H2,(H,17,18)
InChIKeyPYPSKFCXMPWPDI-UHFFFAOYSA-N
XLogP2.41
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3-(isoxazole-5-carboxamido)benzofuran-2-carboxylate
CID 41149520
N-(2-(benzofuran-2-yl)-2-hydroxypropyl)-3-(3,5-dimethylisoxazol-4-yl)propanamide
CID 86267097
5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylic acid
CID 23111329
N-[3-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]oxy]propyl]-1,2-oxazole-5-carboxamide
CID 54728212
(R)-3-(1-(benzofuran-2-carboxamido)ethyl)isoxazole-5-carboxylic acid
CID 58418192
3-[1-(1-Benzofuran-2-carbonylamino)ethyl]-1,2-oxazole-5-carboxylic acid
CID 67395430
3-[2-(1-Benzofuran-2-carbonylamino)ethyl]-1,2-oxazole-5-carboxylic acid
CID 67395681
5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylic acid
CID 69075253
5-[4-(Diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylic acid
CID 69075255
5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylate
CID 23111328
N-[[5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methyl]-1,2-oxazole-5-carboxamide
CID 45511832
N-((1-(benzofuran-2-carbonyl)piperidin-4-yl)methyl)isoxazole-5-carboxamide
CID 49755141

Frequently Asked Questions

What is the IUPAC name of 5-[(1,2-oxazol-5-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(1,2-oxazol-5-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid (CID 106419864) is 5-[(1,2-oxazol-5-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(1,2-oxazol-5-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(1,2-oxazol-5-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(CNCc3ccno3)ccc2o1.
What is the InChIKey of 5-[(1,2-oxazol-5-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is PYPSKFCXMPWPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-14(18)13-6-10-5-9(1-2-12(10)19-13)7-15-8-11-3-4-16-20-11/h1-6,15H,7-8H2,(H,17,18).
What are the key properties of 5-[(1,2-oxazol-5-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid?
5-[(1,2-oxazol-5-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,2-oxazol-5-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 106419864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).