5-bromo-2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridine;(4-methylsulfonylphenyl)boronic acid

C54H58BBrN8O8S4 — CID 159839903

About 5-bromo-2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridine;(4-methylsulfonylphenyl)boronic acid

5-bromo-2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridine;(4-methylsulfonylphenyl)boronic acid (PubChem CID 159839903) has the molecular formula C54H58BBrN8O8S4 and a molecular weight of 1166.09 g/mol. Its IUPAC name is 5-bromo-2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridine;(4-methylsulfonylphenyl)boronic acid.

Molecular Properties

• Compound Name: 5-bromo-2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridine;(4-methylsulfonylphenyl)boronic acid
• PubChem CID: 159839903
• Molecular Formula: C54H58BBrN8O8S4
• Molecular Weight: 1166.09 g/mol
• Exact Mass: 1164.25
• IUPAC Name: 5-bromo-2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridine;(4-methylsulfonylphenyl)boronic acid
• SMILES: C=Cc1ccc(N2CCC(C(C)Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)nc4s3)CC2)nc1.C=Cc1ccc(N2CCC(C(C)Oc3nc4ccc(Br)nc4s3)CC2)nc1.CS(=O)(=O)c1ccc(B(O)O)cc1
• InChI: InChI=1S/C27H28N4O3S2.C20H21BrN4OS.C7H9BO4S/c1-4-19-5-12-25(28-17-19)31-15-13-20(14-16-31)18(2)34-27-30-24-11-10-23(29-26(24)35-27)21-6-8-22(9-7-21)36(3,32)33;1-3-14-4-7-18(22-12-14)25-10-8-15(9-11-25)13(2)26-20-23-16-5-6-17(21)24-19(16)27-20;1-13(11,12)7-4-2-6(3-5-7)8(9)10/h4-12,17-18,20H,1,13-16H2,2-3H3;3-7,12-13,15H,1,8-11H2,2H3;2-5,9-10H,1H3
• InChIKey: NONVSNMTLFRXMT-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 211.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.09
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridine;(4-methylsulfonylphenyl)boronic acid?

The IUPAC name of 5-bromo-2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridine;(4-methylsulfonylphenyl)boronic acid (CID 159839903) is 5-bromo-2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridine;(4-methylsulfonylphenyl)boronic acid.

What is the SMILES notation for 5-bromo-2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridine;(4-methylsulfonylphenyl)boronic acid?

The canonical SMILES for 5-bromo-2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridine;(4-methylsulfonylphenyl)boronic acid is C=Cc1ccc(N2CCC(C(C)Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)nc4s3)CC2)nc1.C=Cc1ccc(N2CCC(C(C)Oc3nc4ccc(Br)nc4s3)CC2)nc1.CS(=O)(=O)c1ccc(B(O)O)cc1.

What is the InChIKey of 5-bromo-2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridine;(4-methylsulfonylphenyl)boronic acid?

The InChIKey is NONVSNMTLFRXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S2.C20H21BrN4OS.C7H9BO4S/c1-4-19-5-12-25(28-17-19)31-15-13-20(14-16-31)18(2)34-27-30-24-11-10-23(29-26(24)35-27)21-6-8-22(9-7-21)36(3,32)33;1-3-14-4-7-18(22-12-14)25-10-8-15(9-11-25)13(2)26-20-23-16-5-6-17(21)24-19(16)27-20;1-13(11,12)7-4-2-6(3-5-7)8(9)10/h4-12,17-18,20H,1,13-16H2,2-3H3;3-7,12-13,15H,1,8-11H2,2H3;2-5,9-10H,1H3.

What are the key properties of 5-bromo-2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridine;(4-methylsulfonylphenyl)boronic acid?

5-bromo-2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridine;(4-methylsulfonylphenyl)boronic acid has a molecular weight of 1166.09 g/mol, XLogP of 9.43, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridine;(4-methylsulfonylphenyl)boronic acid is sourced from PubChem (CID 159839903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).