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

C₂₀H₂₂BrN₅OS — CID 131985240

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

5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 131985240) has the molecular formula C₂₀H₂₂BrN₅OS and a molecular weight of 460.40 g/mol. Its IUPAC name is 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

• Compound Name: 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine
• PubChem CID: 131985240
• Molecular Formula: C₂₀H₂₂BrN₅OS
• Molecular Weight: 460.40 g/mol
• Exact Mass: 459.07
• IUPAC Name: 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine
• SMILES: CC(Oc1nc2ccc(Br)nc2s1)C1CCN(c2ncc(C3CC3)cn2)CC1
• InChI: InChI=1S/C20H22BrN5OS/c1-12(27-20-24-16-4-5-17(21)25-18(16)28-20)13-6-8-26(9-7-13)19-22-10-15(11-23-19)14-2-3-14/h4-5,10-14H,2-3,6-9H2,1H3
• InChIKey: JUSKSRNNMWKAKD-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 64.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.40
LogP ≤ 5	4.81
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-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine?

The IUPAC name of 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine (CID 131985240) is 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-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-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine?

The canonical SMILES for 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine is CC(Oc1nc2ccc(Br)nc2s1)C1CCN(c2ncc(C3CC3)cn2)CC1.

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

The InChIKey is JUSKSRNNMWKAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5OS/c1-12(27-20-24-16-4-5-17(21)25-18(16)28-20)13-6-8-26(9-7-13)19-22-10-15(11-23-19)14-2-3-14/h4-5,10-14H,2-3,6-9H2,1H3.

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

5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 460.40 g/mol, XLogP of 4.81, 5 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-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 131985240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131985240 — identifiers, structure, computed properties (public domain)

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