3-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide

C22H17BrN2O2 — CID 5120026

IUPAC3-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide
SMILESCc1ccc(-c2nc3cc(NC(=O)c4cccc(Br)c4)ccc3o2)cc1C
InChIInChI=1S/C22H17BrN2O2/c1-13-6-7-16(10-14(13)2)22-25-19-12-18(8-9-20(19)27-22)24-21(26)15-4-3-5-17(23)11-15/h3-12H,1-2H3,(H,24,26)
InChIKeyZYDRVJXQYDQWGT-UHFFFAOYSA-N
MW421.29 g/mol
LogP6.13
Rot. Bonds3

About 3-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide

3-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide (PubChem CID 5120026) has the molecular formula C22H17BrN2O2 and a molecular weight of 421.29 g/mol. Its IUPAC name is 3-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide
PubChem CID5120026
Molecular FormulaC22H17BrN2O2
Molecular Weight421.29 g/mol
Exact Mass420.05
IUPAC Name3-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide
SMILESCc1ccc(-c2nc3cc(NC(=O)c4cccc(Br)c4)ccc3o2)cc1C
InChIInChI=1S/C22H17BrN2O2/c1-13-6-7-16(10-14(13)2)22-25-19-12-18(8-9-20(19)27-22)24-21(26)15-4-3-5-17(23)11-15/h3-12H,1-2H3,(H,24,26)
InChIKeyZYDRVJXQYDQWGT-UHFFFAOYSA-N
XLogP6.13
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.29
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 5254350
N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide
CID 3395409
N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-ethoxybenzamide
CID 3400845
N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
CID 743077
3-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
CID 17092399
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-4-methyl-3-nitrobenzamide
CID 1248754
N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide
CID 23959755
3-methyl-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 2833240
N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-bromobenzamide
CID 1048662
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3,4-dimethylbenzamide
CID 1116351
2,2,2-trichloro-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 5241503
5-bromo-2-chloro-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 3389820

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide?
The IUPAC name of 3-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide (CID 5120026) is 3-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide is Cc1ccc(-c2nc3cc(NC(=O)c4cccc(Br)c4)ccc3o2)cc1C.
What is the InChIKey of 3-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide?
The InChIKey is ZYDRVJXQYDQWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O2/c1-13-6-7-16(10-14(13)2)22-25-19-12-18(8-9-20(19)27-22)24-21(26)15-4-3-5-17(23)11-15/h3-12H,1-2H3,(H,24,26).
What are the key properties of 3-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide?
3-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide has a molecular weight of 421.29 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide is sourced from PubChem (CID 5120026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).