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

C22H18BrN3O3 — CID 1422010

IUPACN-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)cc1
InChIInChI=1S/C22H18BrN3O3/c1-2-14-3-6-18(7-4-14)28-13-21(27)25-17-5-8-20-19(10-17)26-22(29-20)15-9-16(23)12-24-11-15/h3-12H,2,13H2,1H3,(H,25,27)
InChIKeyNLZSHWDJDGNFBH-UHFFFAOYSA-N
MW452.31 g/mol
LogP5.23
Rot. Bonds6

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

N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-ethylphenoxy)acetamide (PubChem CID 1422010) has the molecular formula C22H18BrN3O3 and a molecular weight of 452.31 g/mol. Its IUPAC name is N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-ethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-ethylphenoxy)acetamide
PubChem CID1422010
Molecular FormulaC22H18BrN3O3
Molecular Weight452.31 g/mol
Exact Mass451.05
IUPAC NameN-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)cc1
InChIInChI=1S/C22H18BrN3O3/c1-2-14-3-6-18(7-4-14)28-13-21(27)25-17-5-8-20-19(10-17)26-22(29-20)15-9-16(23)12-24-11-15/h3-12H,2,13H2,1H3,(H,25,27)
InChIKeyNLZSHWDJDGNFBH-UHFFFAOYSA-N
XLogP5.23
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.31
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-ethylphenoxy)acetamide?
The IUPAC name of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-ethylphenoxy)acetamide (CID 1422010) is N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-ethylphenoxy)acetamide.
What is the SMILES notation for N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-ethylphenoxy)acetamide?
The canonical SMILES for N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-ethylphenoxy)acetamide is CCc1ccc(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-ethylphenoxy)acetamide?
The InChIKey is NLZSHWDJDGNFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O3/c1-2-14-3-6-18(7-4-14)28-13-21(27)25-17-5-8-20-19(10-17)26-22(29-20)15-9-16(23)12-24-11-15/h3-12H,2,13H2,1H3,(H,25,27).
What are the key properties of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-ethylphenoxy)acetamide?
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-ethylphenoxy)acetamide has a molecular weight of 452.31 g/mol, XLogP of 5.23, 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-(4-ethylphenoxy)acetamide is sourced from PubChem (CID 1422010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).