2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid

C14H11N3O3 — CID 116690619

IUPAC2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NCc3cccnc3)oc2c1
InChIInChI=1S/C14H11N3O3/c18-13(19)10-3-4-11-12(6-10)20-14(17-11)16-8-9-2-1-5-15-7-9/h1-7H,8H2,(H,16,17)(H,18,19)
InChIKeyRXHCEEQSTXQLFY-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.53
Rot. Bonds4

About 2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid

2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690619) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690619
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NCc3cccnc3)oc2c1
InChIInChI=1S/C14H11N3O3/c18-13(19)10-3-4-11-12(6-10)20-14(17-11)16-8-9-2-1-5-15-7-9/h1-7H,8H2,(H,16,17)(H,18,19)
InChIKeyRXHCEEQSTXQLFY-UHFFFAOYSA-N
XLogP2.53
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-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

2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690577
2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106003988
2-[(3-chlorophenyl)methylamino]-1,3-benzoxazole-5-carboxylic acid
CID 69417924
2-(pyridin-3-ylmethylamino)pyridine-4-carboxylic acid
CID 29037275
2-[(3-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116691552
3-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 43452921
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690440
2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690722
2-[2-(2-methylpyrazol-3-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 103007459
2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine
CID 79890467
2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691680
2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 106325846

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid (CID 116690619) is 2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(NCc3cccnc3)oc2c1.
What is the InChIKey of 2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is RXHCEEQSTXQLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c18-13(19)10-3-4-11-12(6-10)20-14(17-11)16-8-9-2-1-5-15-7-9/h1-7H,8H2,(H,16,17)(H,18,19).
What are the key properties of 2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid?
2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 269.26 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).