(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]prop-2-enamide

C26H18BrN3O3 — CID 17336698

About (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]prop-2-enamide

(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]prop-2-enamide (PubChem CID 17336698) has the molecular formula C26H18BrN3O3 and a molecular weight of 500.35 g/mol. Its IUPAC name is (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]prop-2-enamide
• PubChem CID: 17336698
• Molecular Formula: C26H18BrN3O3
• Molecular Weight: 500.35 g/mol
• Exact Mass: 499.05
• IUPAC Name: (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)NCc1ccc(-c2nc3ncccc3o2)cc1
• InChI: InChI=1S/C26H18BrN3O3/c27-20-9-7-18(8-10-20)22-13-11-21(32-22)12-14-24(31)29-16-17-3-5-19(6-4-17)26-30-25-23(33-26)2-1-15-28-25/h1-15H,16H2,(H,29,31)/b14-12+
• InChIKey: PLQWWQLMIIDEKI-WYMLVPIESA-N
• XLogP: 6.24
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.35
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]prop-2-enamide (CID 17336698) is (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)NCc1ccc(-c2nc3ncccc3o2)cc1.

What is the InChIKey of (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]prop-2-enamide?

The InChIKey is PLQWWQLMIIDEKI-WYMLVPIESA-N. The full InChI is InChI=1S/C26H18BrN3O3/c27-20-9-7-18(8-10-20)22-13-11-21(32-22)12-14-24(31)29-16-17-3-5-19(6-4-17)26-30-25-23(33-26)2-1-15-28-25/h1-15H,16H2,(H,29,31)/b14-12+.

What are the key properties of (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]prop-2-enamide?

(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]prop-2-enamide has a molecular weight of 500.35 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 17336698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).