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

C23H17Cl2N3O3 — CID 3248485

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

3-(3,5-dichloro-2-methoxyphenyl)-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]prop-2-enamide (PubChem CID 3248485) has the molecular formula C23H17Cl2N3O3 and a molecular weight of 454.31 g/mol. Its IUPAC name is 3-(3,5-dichloro-2-methoxyphenyl)-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3,5-dichloro-2-methoxyphenyl)-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]prop-2-enamide
• PubChem CID: 3248485
• Molecular Formula: C23H17Cl2N3O3
• Molecular Weight: 454.31 g/mol
• Exact Mass: 453.06
• IUPAC Name: 3-(3,5-dichloro-2-methoxyphenyl)-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]prop-2-enamide
• SMILES: COc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1ccc(-c2nc3ncccc3o2)cc1C
• InChI: InChI=1S/C23H17Cl2N3O3/c1-13-10-15(23-28-22-19(31-23)4-3-9-26-22)5-7-18(13)27-20(29)8-6-14-11-16(24)12-17(25)21(14)30-2/h3-12H,1-2H3,(H,27,29)
• InChIKey: VZQUSSJQSPFRHP-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.31
LogP ≤ 5	6.17
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 3-(3,5-dichloro-2-methoxyphenyl)-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]prop-2-enamide?

The IUPAC name of 3-(3,5-dichloro-2-methoxyphenyl)-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]prop-2-enamide (CID 3248485) is 3-(3,5-dichloro-2-methoxyphenyl)-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]prop-2-enamide.

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

The canonical SMILES for 3-(3,5-dichloro-2-methoxyphenyl)-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]prop-2-enamide is COc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1ccc(-c2nc3ncccc3o2)cc1C.

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

The InChIKey is VZQUSSJQSPFRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3/c1-13-10-15(23-28-22-19(31-23)4-3-9-26-22)5-7-18(13)27-20(29)8-6-14-11-16(24)12-17(25)21(14)30-2/h3-12H,1-2H3,(H,27,29).

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

3-(3,5-dichloro-2-methoxyphenyl)-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]prop-2-enamide has a molecular weight of 454.31 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dichloro-2-methoxyphenyl)-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 3248485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).