N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide

C21H15BrN2O2 — CID 1048657

IUPACN-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)c1
InChIInChI=1S/C21H15BrN2O2/c1-13-5-4-6-14(11-13)20(25)23-15-9-10-19-18(12-15)24-21(26-19)16-7-2-3-8-17(16)22/h2-12H,1H3,(H,23,25)
InChIKeyHIARSAXLSJWBIW-UHFFFAOYSA-N
MW407.27 g/mol
LogP5.82
Rot. Bonds3

About N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide

N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide (PubChem CID 1048657) has the molecular formula C21H15BrN2O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide
PubChem CID1048657
Molecular FormulaC21H15BrN2O2
Molecular Weight407.27 g/mol
Exact Mass406.03
IUPAC NameN-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)c1
InChIInChI=1S/C21H15BrN2O2/c1-13-5-4-6-14(11-13)20(25)23-15-9-10-19-18(12-15)24-21(26-19)16-7-2-3-8-17(16)22/h2-12H,1H3,(H,23,25)
InChIKeyHIARSAXLSJWBIW-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

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Related Compounds

N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-4-methylbenzamide
CID 23731964
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,4-dichlorobenzamide
CID 3998301
3-methyl-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 2833240
3-bromo-N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-4-chlorobenzamide
CID 155511738
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide
CID 3095595
3-methyl-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17127491
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide
CID 1362881
N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 3120651
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide
CID 17117177
2-bromo-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1322845
3-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 5120026
N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbenzamide
CID 1365709

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide?
The IUPAC name of N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide (CID 1048657) is N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide.
What is the SMILES notation for N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide?
The canonical SMILES for N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)c1.
What is the InChIKey of N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide?
The InChIKey is HIARSAXLSJWBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O2/c1-13-5-4-6-14(11-13)20(25)23-15-9-10-19-18(12-15)24-21(26-19)16-7-2-3-8-17(16)22/h2-12H,1H3,(H,23,25).
What are the key properties of N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide?
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide 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-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide is sourced from PubChem (CID 1048657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).