5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C54H58BBrF6N12O4S4 — CID 157241264

About 5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 157241264) has the molecular formula C54H58BBrF6N12O4S4 and a molecular weight of 1272.11 g/mol. Its IUPAC name is 5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: 5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 157241264
• Molecular Formula: C54H58BBrF6N12O4S4
• Molecular Weight: 1272.11 g/mol
• Exact Mass: 1270.28
• IUPAC Name: 5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: CSc1ccc(-c2ccc3nc(O[C@@H](C)C4CCN(c5ncc(C(F)(F)F)cn5)CC4)sc3n2)cn1.CSc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.C[C@H](Oc1nc2ccc(Br)nc2s1)C1CCN(c2ncc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C24H23F3N6OS2.C18H17BrF3N5OS.C12H18BNO2S/c1-14(15-7-9-33(10-8-15)22-29-12-17(13-30-22)24(25,26)27)34-23-32-19-5-4-18(31-21(19)36-23)16-3-6-20(35-2)28-11-16;1-10(28-17-25-13-2-3-14(19)26-15(13)29-17)11-4-6-27(7-5-11)16-23-8-12(9-24-16)18(20,21)22;1-11(2)12(3,4)16-13(15-11)9-6-7-10(17-5)14-8-9/h3-6,11-15H,7-10H2,1-2H3;2-3,8-11H,4-7H2,1H3;6-8H,1-5H3/t14-;10-;/m00./s1
• InChIKey: AVFYVQPCFWNJDR-YOXOOFMUSA-N
• XLogP: 13.02
• TPSA: 172.30 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1272.11
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of 5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 157241264) is 5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

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

The canonical SMILES for 5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CSc1ccc(-c2ccc3nc(O[C@@H](C)C4CCN(c5ncc(C(F)(F)F)cn5)CC4)sc3n2)cn1.CSc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.C[C@H](Oc1nc2ccc(Br)nc2s1)C1CCN(c2ncc(C(F)(F)F)cn2)CC1.

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

The InChIKey is AVFYVQPCFWNJDR-YOXOOFMUSA-N. The full InChI is InChI=1S/C24H23F3N6OS2.C18H17BrF3N5OS.C12H18BNO2S/c1-14(15-7-9-33(10-8-15)22-29-12-17(13-30-22)24(25,26)27)34-23-32-19-5-4-18(31-21(19)36-23)16-3-6-20(35-2)28-11-16;1-10(28-17-25-13-2-3-14(19)26-15(13)29-17)11-4-6-27(7-5-11)16-23-8-12(9-24-16)18(20,21)22;1-11(2)12(3,4)16-13(15-11)9-6-7-10(17-5)14-8-9/h3-6,11-15H,7-10H2,1-2H3;2-3,8-11H,4-7H2,1H3;6-8H,1-5H3/t14-;10-;/m00./s1.

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

5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1272.11 g/mol, XLogP of 13.02, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 157241264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).