N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-bromobenzamide

C21H15BrN2O2 — CID 1048662

IUPACN-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-bromobenzamide
SMILESCc1cc(-c2nc3ccccc3o2)ccc1NC(=O)c1cccc(Br)c1
InChIInChI=1S/C21H15BrN2O2/c1-13-11-15(21-24-18-7-2-3-8-19(18)26-21)9-10-17(13)23-20(25)14-5-4-6-16(22)12-14/h2-12H,1H3,(H,23,25)
InChIKeyIORWJBPLKVEAAY-UHFFFAOYSA-N
MW407.27 g/mol
LogP5.82
Rot. Bonds3

About N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-bromobenzamide

N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-bromobenzamide (PubChem CID 1048662) has the molecular formula C21H15BrN2O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-bromobenzamide
PubChem CID1048662
Molecular FormulaC21H15BrN2O2
Molecular Weight407.27 g/mol
Exact Mass406.03
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-bromobenzamide
SMILESCc1cc(-c2nc3ccccc3o2)ccc1NC(=O)c1cccc(Br)c1
InChIInChI=1S/C21H15BrN2O2/c1-13-11-15(21-24-18-7-2-3-8-19(18)26-21)9-10-17(13)23-20(25)14-5-4-6-16(22)12-14/h2-12H,1H3,(H,23,25)
InChIKeyIORWJBPLKVEAAY-UHFFFAOYSA-N
XLogP5.82
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.27
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-bromobenzamide 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

3-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
CID 17092399
3-bromo-N-[4-[4-[(3-bromobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4586964
3-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 5120026
3-bromo-N-(5-methyl-2-phenyl-[1,3]oxazolo[5,4-b]pyridin-6-yl)benzamide
CID 91624677
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxybenzamide
CID 1109001
4-fluoro-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 1098849
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methylbenzamide
CID 2995461
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-propan-2-yloxybenzamide
CID 3125092
3-bromo-N-(4,7-dimethyl-2-oxochromen-6-yl)benzamide
CID 1234118
N-[2-[2-acetamido-5-(1,3-benzoxazol-2-yl)phenyl]-4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 10815304
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfanylbenzamide
CID 7565162
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,2-dimethylpropanamide
CID 23102429

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-bromobenzamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-bromobenzamide (CID 1048662) is N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-bromobenzamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-bromobenzamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-bromobenzamide is Cc1cc(-c2nc3ccccc3o2)ccc1NC(=O)c1cccc(Br)c1.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-bromobenzamide?
The InChIKey is IORWJBPLKVEAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O2/c1-13-11-15(21-24-18-7-2-3-8-19(18)26-21)9-10-17(13)23-20(25)14-5-4-6-16(22)12-14/h2-12H,1H3,(H,23,25).
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-bromobenzamide?
N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-bromobenzamide has a molecular weight of 407.27 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-bromobenzamide is sourced from PubChem (CID 1048662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).