N-benzyl-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide

C21H15FN2O2 — CID 22575672

IUPACN-benzyl-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc2noc(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C21H15FN2O2/c22-17-9-6-15(7-10-17)20-18-12-16(8-11-19(18)24-26-20)21(25)23-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,23,25)
InChIKeyTVNAETCTIMTFJS-UHFFFAOYSA-N
MW346.36 g/mol
LogP4.56
Rot. Bonds4

About N-benzyl-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide

N-benzyl-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide (PubChem CID 22575672) has the molecular formula C21H15FN2O2 and a molecular weight of 346.36 g/mol. Its IUPAC name is N-benzyl-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide
PubChem CID22575672
Molecular FormulaC21H15FN2O2
Molecular Weight346.36 g/mol
Exact Mass346.11
IUPAC NameN-benzyl-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc2noc(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C21H15FN2O2/c22-17-9-6-15(7-10-17)20-18-12-16(8-11-19(18)24-26-20)21(25)23-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,23,25)
InChIKeyTVNAETCTIMTFJS-UHFFFAOYSA-N
XLogP4.56
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-benzyl-3-(4-fluorophenyl)-2,1-benzoxazole-5-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-benzyl-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide?
The IUPAC name of N-benzyl-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide (CID 22575672) is N-benzyl-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide.
What is the SMILES notation for N-benzyl-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide?
The canonical SMILES for N-benzyl-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide is O=C(NCc1ccccc1)c1ccc2noc(-c3ccc(F)cc3)c2c1.
What is the InChIKey of N-benzyl-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide?
The InChIKey is TVNAETCTIMTFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O2/c22-17-9-6-15(7-10-17)20-18-12-16(8-11-19(18)24-26-20)21(25)23-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,23,25).
What are the key properties of N-benzyl-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide?
N-benzyl-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide has a molecular weight of 346.36 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide is sourced from PubChem (CID 22575672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).