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

C24H21BrN2O3 — CID 4521394

IUPAC5-bromo-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)Nc1ccc2oc(-c3ccc(C)cc3C)nc2c1
InChIInChI=1S/C24H21BrN2O3/c1-13-5-7-18(14(2)9-13)24-27-20-12-17(6-8-21(20)30-24)26-23(28)19-11-16(25)10-15(3)22(19)29-4/h5-12H,1-4H3,(H,26,28)
InChIKeyYBENKKLPEHVRGG-UHFFFAOYSA-N
MW465.35 g/mol
LogP6.44
Rot. Bonds4

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

5-bromo-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methoxy-3-methylbenzamide (PubChem CID 4521394) has the molecular formula C24H21BrN2O3 and a molecular weight of 465.35 g/mol. Its IUPAC name is 5-bromo-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methoxy-3-methylbenzamide
PubChem CID4521394
Molecular FormulaC24H21BrN2O3
Molecular Weight465.35 g/mol
Exact Mass464.07
IUPAC Name5-bromo-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)Nc1ccc2oc(-c3ccc(C)cc3C)nc2c1
InChIInChI=1S/C24H21BrN2O3/c1-13-5-7-18(14(2)9-13)24-27-20-12-17(6-8-21(20)30-24)26-23(28)19-11-16(25)10-15(3)22(19)29-4/h5-12H,1-4H3,(H,26,28)
InChIKeyYBENKKLPEHVRGG-UHFFFAOYSA-N
XLogP6.44
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.35
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-methoxy-3-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 2215008
5-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 3276257
5-bromo-N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 3417266
3,5-dichloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 121241160
5-bromo-2-methoxy-3-methyl-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 4269409
5-bromo-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide
CID 3966966
N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17110986
N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methylpropanamide
CID 17101720
5-bromo-2-methoxy-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1341227
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 3532031
5-bromo-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 3499219
2-chloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2281369

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methoxy-3-methylbenzamide?
The IUPAC name of 5-bromo-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methoxy-3-methylbenzamide (CID 4521394) is 5-bromo-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methoxy-3-methylbenzamide.
What is the SMILES notation for 5-bromo-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methoxy-3-methylbenzamide?
The canonical SMILES for 5-bromo-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methoxy-3-methylbenzamide is COc1c(C)cc(Br)cc1C(=O)Nc1ccc2oc(-c3ccc(C)cc3C)nc2c1.
What is the InChIKey of 5-bromo-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methoxy-3-methylbenzamide?
The InChIKey is YBENKKLPEHVRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O3/c1-13-5-7-18(14(2)9-13)24-27-20-12-17(6-8-21(20)30-24)26-23(28)19-11-16(25)10-15(3)22(19)29-4/h5-12H,1-4H3,(H,26,28).
What are the key properties of 5-bromo-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methoxy-3-methylbenzamide?
5-bromo-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methoxy-3-methylbenzamide has a molecular weight of 465.35 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 4521394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).