N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide

C21H14BrN3O2 — CID 1397296

IUPACN-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1
InChIInChI=1S/C21H14BrN3O2/c22-16-10-15(12-23-13-16)21-25-18-11-17(7-8-19(18)27-21)24-20(26)9-6-14-4-2-1-3-5-14/h1-13H,(H,24,26)
InChIKeyIDEXIFQXOJJXHI-UHFFFAOYSA-N
MW420.27 g/mol
LogP5.30
Rot. Bonds4

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

N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide (PubChem CID 1397296) has the molecular formula C21H14BrN3O2 and a molecular weight of 420.27 g/mol. Its IUPAC name is N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide
PubChem CID1397296
Molecular FormulaC21H14BrN3O2
Molecular Weight420.27 g/mol
Exact Mass419.03
IUPAC NameN-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1
InChIInChI=1S/C21H14BrN3O2/c22-16-10-15(12-23-13-16)21-25-18-11-17(7-8-19(18)27-21)24-20(26)9-6-14-4-2-1-3-5-14/h1-13H,(H,24,26)
InChIKeyIDEXIFQXOJJXHI-UHFFFAOYSA-N
XLogP5.30
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.27
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]benzamide
CID 2984861
3-(5-bromo-2-methoxyphenyl)-N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 1395820
N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide
CID 1322841
3-(4-propan-2-ylphenyl)-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 3990028
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-methylbenzamide
CID 1397326
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-1-benzofuran-2-carboxamide
CID 1256505
N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide
CID 3557316
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-iodobenzamide
CID 3875372
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3125082
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide
CID 3736722
3-(furan-2-yl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 727013
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide
CID 1422331

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide?
The IUPAC name of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide (CID 1397296) is N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1.
What is the InChIKey of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide?
The InChIKey is IDEXIFQXOJJXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O2/c22-16-10-15(12-23-13-16)21-25-18-11-17(7-8-19(18)27-21)24-20(26)9-6-14-4-2-1-3-5-14/h1-13H,(H,24,26).
What are the key properties of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide?
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide has a molecular weight of 420.27 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 1397296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).