N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-methylphenoxy)acetamide

C21H16BrN3O3 — CID 2980980

IUPACN-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)cc1
InChIInChI=1S/C21H16BrN3O3/c1-13-2-5-17(6-3-13)27-12-20(26)24-16-4-7-19-18(9-16)25-21(28-19)14-8-15(22)11-23-10-14/h2-11H,12H2,1H3,(H,24,26)
InChIKeyGBKNCVRBNDKRMQ-UHFFFAOYSA-N
MW438.28 g/mol
LogP4.98
Rot. Bonds5

About N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-methylphenoxy)acetamide

N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-methylphenoxy)acetamide (PubChem CID 2980980) has the molecular formula C21H16BrN3O3 and a molecular weight of 438.28 g/mol. Its IUPAC name is N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-methylphenoxy)acetamide
PubChem CID2980980
Molecular FormulaC21H16BrN3O3
Molecular Weight438.28 g/mol
Exact Mass437.04
IUPAC NameN-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)cc1
InChIInChI=1S/C21H16BrN3O3/c1-13-2-5-17(6-3-13)27-12-20(26)24-16-4-7-19-18(9-16)25-21(28-19)14-8-15(22)11-23-10-14/h2-11H,12H2,1H3,(H,24,26)
InChIKeyGBKNCVRBNDKRMQ-UHFFFAOYSA-N
XLogP4.98
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-ethylphenoxy)acetamide
CID 1422010
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 3800151
2-(4-bromophenoxy)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 5241506
N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 4533437
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide
CID 3804335
N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]-2-naphthalen-2-yloxyacetamide
CID 2281677
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 1336278
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-(4-tert-butylphenoxy)acetamide
CID 21211486
N-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-2-(4-bromophenoxy)acetamide
CID 25239404
2-(4-iodophenoxy)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 15993120
2-(4-bromophenoxy)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 135625532
N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]-2-(4-methylphenoxy)acetamide
CID 1327247

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-methylphenoxy)acetamide?
The IUPAC name of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-methylphenoxy)acetamide (CID 2980980) is N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-methylphenoxy)acetamide.
What is the SMILES notation for N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-methylphenoxy)acetamide?
The canonical SMILES for N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)cc1.
What is the InChIKey of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-methylphenoxy)acetamide?
The InChIKey is GBKNCVRBNDKRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O3/c1-13-2-5-17(6-3-13)27-12-20(26)24-16-4-7-19-18(9-16)25-21(28-19)14-8-15(22)11-23-10-14/h2-11H,12H2,1H3,(H,24,26).
What are the key properties of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-methylphenoxy)acetamide?
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-methylphenoxy)acetamide has a molecular weight of 438.28 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 2980980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).