N-[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]pyridine-3-carboxamide

C22H19N3O3 — CID 135416426

IUPACN-[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]pyridine-3-carboxamide
SMILESCCc1ccc2oc(-c3cc(NC(=O)c4cccnc4)cc(C)c3O)nc2c1
InChIInChI=1S/C22H19N3O3/c1-3-14-6-7-19-18(10-14)25-22(28-19)17-11-16(9-13(2)20(17)26)24-21(27)15-5-4-8-23-12-15/h4-12,26H,3H2,1-2H3,(H,24,27)
InChIKeyBCRFKNLILJPMAA-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.72
Rot. Bonds4

About N-[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]pyridine-3-carboxamide

N-[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]pyridine-3-carboxamide (PubChem CID 135416426) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is N-[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]pyridine-3-carboxamide
PubChem CID135416426
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC NameN-[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]pyridine-3-carboxamide
SMILESCCc1ccc2oc(-c3cc(NC(=O)c4cccnc4)cc(C)c3O)nc2c1
InChIInChI=1S/C22H19N3O3/c1-3-14-6-7-19-18(10-14)25-22(28-19)17-11-16(9-13(2)20(17)26)24-21(27)15-5-4-8-23-12-15/h4-12,26H,3H2,1-2H3,(H,24,27)
InChIKeyBCRFKNLILJPMAA-UHFFFAOYSA-N
XLogP4.72
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]pyridine-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]pyridine-3-carboxamide (CID 135416426) is N-[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]pyridine-3-carboxamide is CCc1ccc2oc(-c3cc(NC(=O)c4cccnc4)cc(C)c3O)nc2c1.
What is the InChIKey of N-[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]pyridine-3-carboxamide?
The InChIKey is BCRFKNLILJPMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-3-14-6-7-19-18(10-14)25-22(28-19)17-11-16(9-13(2)20(17)26)24-21(27)15-5-4-8-23-12-15/h4-12,26H,3H2,1-2H3,(H,24,27).
What are the key properties of N-[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]pyridine-3-carboxamide?
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]pyridine-3-carboxamide has a molecular weight of 373.41 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]pyridine-3-carboxamide is sourced from PubChem (CID 135416426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).