N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

C24H22BrN3O3 — CID 3800151

IUPACN-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)c1
InChIInChI=1S/C24H22BrN3O3/c1-14(2)19-6-4-15(3)8-22(19)30-13-23(29)27-18-5-7-21-20(10-18)28-24(31-21)16-9-17(25)12-26-11-16/h4-12,14H,13H2,1-3H3,(H,27,29)
InChIKeyRXMWBBQYDAMHOF-UHFFFAOYSA-N
MW480.36 g/mol
LogP6.10
Rot. Bonds6

About N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (PubChem CID 3800151) has the molecular formula C24H22BrN3O3 and a molecular weight of 480.36 g/mol. Its IUPAC name is N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
PubChem CID3800151
Molecular FormulaC24H22BrN3O3
Molecular Weight480.36 g/mol
Exact Mass479.08
IUPAC NameN-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)c1
InChIInChI=1S/C24H22BrN3O3/c1-14(2)19-6-4-15(3)8-22(19)30-13-23(29)27-18-5-7-21-20(10-18)28-24(31-21)16-9-17(25)12-26-11-16/h4-12,14H,13H2,1-3H3,(H,27,29)
InChIKeyRXMWBBQYDAMHOF-UHFFFAOYSA-N
XLogP6.10
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.36
LogP ≤ 56.10
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-methylphenoxy)acetamide
CID 2980980
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-ethylphenoxy)acetamide
CID 1422010
N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 17110485
2-(2,4-dimethylphenoxy)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)acetamide
CID 1362324
2-(2,5-dimethylphenoxy)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 4062395
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide
CID 3804335
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 21213469
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-methylbenzamide
CID 1397326
N-(4-bromo-3-methylphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 1325958
N-(3-bromophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 1181239
N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 4533437
2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 17127644

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (CID 3800151) is N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)c1.
What is the InChIKey of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The InChIKey is RXMWBBQYDAMHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O3/c1-14(2)19-6-4-15(3)8-22(19)30-13-23(29)27-18-5-7-21-20(10-18)28-24(31-21)16-9-17(25)12-26-11-16/h4-12,14H,13H2,1-3H3,(H,27,29).
What are the key properties of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide has a molecular weight of 480.36 g/mol, XLogP of 6.10, 6 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-(5-methyl-2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 3800151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).