5-bromo-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine

C₂₀H₂₄BrN₅OS — CID 131985338

About 5-bromo-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine

5-bromo-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 131985338) has the molecular formula C₂₀H₂₄BrN₅OS and a molecular weight of 462.42 g/mol. Its IUPAC name is 5-bromo-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

• Compound Name: 5-bromo-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine
• PubChem CID: 131985338
• Molecular Formula: C₂₀H₂₄BrN₅OS
• Molecular Weight: 462.42 g/mol
• Exact Mass: 461.09
• IUPAC Name: 5-bromo-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine
• SMILES: CCCc1cnc(N2CCC(C(C)Oc3nc4ccc(Br)nc4s3)CC2)nc1
• InChI: InChI=1S/C20H24BrN5OS/c1-3-4-14-11-22-19(23-12-14)26-9-7-15(8-10-26)13(2)27-20-24-16-5-6-17(21)25-18(16)28-20/h5-6,11-13,15H,3-4,7-10H2,1-2H3
• InChIKey: VCDCXTIOOYNFSA-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 64.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.42
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine?

The IUPAC name of 5-bromo-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine (CID 131985338) is 5-bromo-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine.

What is the SMILES notation for 5-bromo-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine?

The canonical SMILES for 5-bromo-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine is CCCc1cnc(N2CCC(C(C)Oc3nc4ccc(Br)nc4s3)CC2)nc1.

What is the InChIKey of 5-bromo-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine?

The InChIKey is VCDCXTIOOYNFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5OS/c1-3-4-14-11-22-19(23-12-14)26-9-7-15(8-10-26)13(2)27-20-24-16-5-6-17(21)25-18(16)28-20/h5-6,11-13,15H,3-4,7-10H2,1-2H3.

What are the key properties of 5-bromo-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine?

5-bromo-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 462.42 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 131985338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131985338 — identifiers, structure, computed properties (public domain)

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