5-[4-[1-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C₅₀H₅₄BBrF₆N₁₂O₆S₄ — CID 159861936

About 5-[4-[1-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

5-[4-[1-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 159861936) has the molecular formula C₅₀H₅₄BBrF₆N₁₂O₆S₄ and a molecular weight of 1252.03 g/mol. Its IUPAC name is 5-[4-[1-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: 5-[4-[1-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 159861936
• Molecular Formula: C₅₀H₅₄BBrF₆N₁₂O₆S₄
• Molecular Weight: 1252.03 g/mol
• Exact Mass: 1250.24
• IUPAC Name: 5-[4-[1-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: CC(Oc1nc2ccc(Br)nc2s1)C1CCN(c2nc(C(F)(F)F)no2)CC1.CSc1ccc(-c2ccc3nc(OC(C)C4CCN(c5nc(C(F)(F)F)no5)CC4)sc3n2)cn1.CSc1ccc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C22H21F3N6O2S2.C16H15BrF3N5O2S.C12H18BNO2S/c1-12(13-7-9-31(10-8-13)20-29-19(30-33-20)22(23,24)25)32-21-28-16-5-4-15(27-18(16)35-21)14-3-6-17(34-2)26-11-14;1-8(26-15-21-10-2-3-11(17)22-12(10)28-15)9-4-6-25(7-5-9)14-23-13(24-27-14)16(18,19)20;1-11(2)12(3,4)16-13(15-11)9-6-7-10(17-5)14-8-9/h3-6,11-13H,7-10H2,1-2H3;2-3,8-9H,4-7H2,1H3;6-8H,1-5H3
• InChIKey: NRGHXFANUPXBET-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 198.58 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1252.03
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of 5-[4-[1-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 159861936) is 5-[4-[1-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for 5-[4-[1-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for 5-[4-[1-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC(Oc1nc2ccc(Br)nc2s1)C1CCN(c2nc(C(F)(F)F)no2)CC1.CSc1ccc(-c2ccc3nc(OC(C)C4CCN(c5nc(C(F)(F)F)no5)CC4)sc3n2)cn1.CSc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of 5-[4-[1-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is NRGHXFANUPXBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2S2.C16H15BrF3N5O2S.C12H18BNO2S/c1-12(13-7-9-31(10-8-13)20-29-19(30-33-20)22(23,24)25)32-21-28-16-5-4-15(27-18(16)35-21)14-3-6-17(34-2)26-11-14;1-8(26-15-21-10-2-3-11(17)22-12(10)28-15)9-4-6-25(7-5-9)14-23-13(24-27-14)16(18,19)20;1-11(2)12(3,4)16-13(15-11)9-6-7-10(17-5)14-8-9/h3-6,11-13H,7-10H2,1-2H3;2-3,8-9H,4-7H2,1H3;6-8H,1-5H3.

What are the key properties of 5-[4-[1-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

5-[4-[1-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1252.03 g/mol, XLogP of 12.20, 12 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 159861936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159861936 — identifiers, structure, computed properties (public domain)

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