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

C21H16BrN3O3 — CID 3804335

IUPACN-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)cc1
InChIInChI=1S/C21H16BrN3O3/c1-2-27-17-6-3-13(4-7-17)20(26)24-16-5-8-19-18(10-16)25-21(28-19)14-9-15(22)12-23-11-14/h3-12H,2H2,1H3,(H,24,26)
InChIKeyJWLDWHXNDNWIRX-UHFFFAOYSA-N
MW438.28 g/mol
LogP5.30
Rot. Bonds5

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

N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide (PubChem CID 3804335) 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]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide
PubChem CID3804335
Molecular FormulaC21H16BrN3O3
Molecular Weight438.28 g/mol
Exact Mass437.04
IUPAC NameN-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)cc1
InChIInChI=1S/C21H16BrN3O3/c1-2-27-17-6-3-13(4-7-17)20(26)24-16-5-8-19-18(10-16)25-21(28-19)14-9-15(22)12-23-11-14/h3-12H,2H2,1H3,(H,24,26)
InChIKeyJWLDWHXNDNWIRX-UHFFFAOYSA-N
XLogP5.30
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.28
LogP ≤ 55.30
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]benzamide
CID 2984861
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide
CID 1002508
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-ethylphenoxy)acetamide
CID 1422010
3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23989690
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-methylphenoxy)acetamide
CID 2980980
N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-butoxybenzamide
CID 3399049
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-methylbenzamide
CID 1397326
5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
CID 17163361
5-bromo-N-(4-ethoxyphenyl)pyridine-3-carboxamide
CID 835761
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 2279257
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide
CID 3736722
4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3877415

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide?
The IUPAC name of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide (CID 3804335) is N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)cc1.
What is the InChIKey of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide?
The InChIKey is JWLDWHXNDNWIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O3/c1-2-27-17-6-3-13(4-7-17)20(26)24-16-5-8-19-18(10-16)25-21(28-19)14-9-15(22)12-23-11-14/h3-12H,2H2,1H3,(H,24,26).
What are the key properties of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide?
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide has a molecular weight of 438.28 g/mol, XLogP of 5.30, 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]-4-ethoxybenzamide is sourced from PubChem (CID 3804335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).