2-benzyl-N-[(3-bromophenyl)methyl]-1,3-benzoxazole-6-carboxamide

C22H17BrN2O2 — CID 53089385

IUPAC2-benzyl-N-[(3-bromophenyl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESO=C(NCc1cccc(Br)c1)c1ccc2nc(Cc3ccccc3)oc2c1
InChIInChI=1S/C22H17BrN2O2/c23-18-8-4-7-16(11-18)14-24-22(26)17-9-10-19-20(13-17)27-21(25-19)12-15-5-2-1-3-6-15/h1-11,13H,12,14H2,(H,24,26)
InChIKeyBCWAFROLIVLTMW-UHFFFAOYSA-N
MW421.29 g/mol
LogP5.11
Rot. Bonds5

About 2-benzyl-N-[(3-bromophenyl)methyl]-1,3-benzoxazole-6-carboxamide

2-benzyl-N-[(3-bromophenyl)methyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 53089385) has the molecular formula C22H17BrN2O2 and a molecular weight of 421.29 g/mol. Its IUPAC name is 2-benzyl-N-[(3-bromophenyl)methyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[(3-bromophenyl)methyl]-1,3-benzoxazole-6-carboxamide
PubChem CID53089385
Molecular FormulaC22H17BrN2O2
Molecular Weight421.29 g/mol
Exact Mass420.05
IUPAC Name2-benzyl-N-[(3-bromophenyl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESO=C(NCc1cccc(Br)c1)c1ccc2nc(Cc3ccccc3)oc2c1
InChIInChI=1S/C22H17BrN2O2/c23-18-8-4-7-16(11-18)14-24-22(26)17-9-10-19-20(13-17)27-21(25-19)12-15-5-2-1-3-6-15/h1-11,13H,12,14H2,(H,24,26)
InChIKeyBCWAFROLIVLTMW-UHFFFAOYSA-N
XLogP5.11
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.29
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-benzyl-N-[(3-bromophenyl)methyl]-1,3-benzoxazole-6-carboxamide 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-benzyl-N-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089283
2-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089373
2-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089659
2-[(3-chlorophenyl)methyl]-N-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide
CID 53089650
2-benzyl-N-(2-thiophen-2-ylethyl)-1,3-benzoxazole-6-carboxamide
CID 53089382
2-benzyl-N-[3-[benzyl(methyl)amino]propyl]-1,3-benzoxazole-6-carboxamide
CID 53089354
N-[2-(azepan-1-yl)ethyl]-2-benzyl-1,3-benzoxazole-6-carboxamide
CID 53089357
2-[(3-bromophenyl)methyl]-1,3-benzoxazole
CID 82489683
2-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089328
2-benzyl-N-(1-benzylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide
CID 71843452
2-benzyl-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazole-6-carboxamide
CID 53089368
2-benzyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 53089347

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(3-bromophenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-benzyl-N-[(3-bromophenyl)methyl]-1,3-benzoxazole-6-carboxamide (CID 53089385) is 2-benzyl-N-[(3-bromophenyl)methyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-benzyl-N-[(3-bromophenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-benzyl-N-[(3-bromophenyl)methyl]-1,3-benzoxazole-6-carboxamide is O=C(NCc1cccc(Br)c1)c1ccc2nc(Cc3ccccc3)oc2c1.
What is the InChIKey of 2-benzyl-N-[(3-bromophenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is BCWAFROLIVLTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O2/c23-18-8-4-7-16(11-18)14-24-22(26)17-9-10-19-20(13-17)27-21(25-19)12-15-5-2-1-3-6-15/h1-11,13H,12,14H2,(H,24,26).
What are the key properties of 2-benzyl-N-[(3-bromophenyl)methyl]-1,3-benzoxazole-6-carboxamide?
2-benzyl-N-[(3-bromophenyl)methyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 421.29 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(3-bromophenyl)methyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 53089385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).