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

C54H64BBrN10O8S4 — CID 158471195

About 5-bromo-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;(4-methylsulfonylphenyl)boronic acid;5-(4-methylsulfonylphenyl)-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;(4-methylsulfonylphenyl)boronic acid;5-(4-methylsulfonylphenyl)-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 158471195) has the molecular formula C54H64BBrN10O8S4 and a molecular weight of 1200.15 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;(4-methylsulfonylphenyl)boronic acid;5-(4-methylsulfonylphenyl)-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;(4-methylsulfonylphenyl)boronic acid;5-(4-methylsulfonylphenyl)-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine
• PubChem CID: 158471195
• Molecular Formula: C54H64BBrN10O8S4
• Molecular Weight: 1200.15 g/mol
• Exact Mass: 1198.31
• IUPAC Name: 5-bromo-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;(4-methylsulfonylphenyl)boronic acid;5-(4-methylsulfonylphenyl)-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine
• SMILES: CCCc1cnc(N2CCC(C(C)Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)nc4s3)CC2)nc1.CCCc1cnc(N2CCC(C(C)Oc3nc4ccc(Br)nc4s3)CC2)nc1.CS(=O)(=O)c1ccc(B(O)O)cc1
• InChI: InChI=1S/C27H31N5O3S2.C20H24BrN5OS.C7H9BO4S/c1-4-5-19-16-28-26(29-17-19)32-14-12-20(13-15-32)18(2)35-27-31-24-11-10-23(30-25(24)36-27)21-6-8-22(9-7-21)37(3,33)34;1-3-4-14-11-22-19(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;1-13(11,12)7-4-2-6(3-5-7)8(9)10/h6-11,16-18,20H,4-5,12-15H2,1-3H3;5-6,11-13,15H,3-4,7-10H2,1-2H3;2-5,9-10H,1H3
• InChIKey: HGJGGZYXDJVQRH-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 236.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1200.15
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	2
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-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;(4-methylsulfonylphenyl)boronic acid;5-(4-methylsulfonylphenyl)-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;(4-methylsulfonylphenyl)boronic acid;5-(4-methylsulfonylphenyl)-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine (CID 158471195) is 5-bromo-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;(4-methylsulfonylphenyl)boronic acid;5-(4-methylsulfonylphenyl)-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;(4-methylsulfonylphenyl)boronic acid;5-(4-methylsulfonylphenyl)-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;(4-methylsulfonylphenyl)boronic acid;5-(4-methylsulfonylphenyl)-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine is CCCc1cnc(N2CCC(C(C)Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)nc4s3)CC2)nc1.CCCc1cnc(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-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;(4-methylsulfonylphenyl)boronic acid;5-(4-methylsulfonylphenyl)-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine?

The InChIKey is HGJGGZYXDJVQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S2.C20H24BrN5OS.C7H9BO4S/c1-4-5-19-16-28-26(29-17-19)32-14-12-20(13-15-32)18(2)35-27-31-24-11-10-23(30-25(24)36-27)21-6-8-22(9-7-21)37(3,33)34;1-3-4-14-11-22-19(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;1-13(11,12)7-4-2-6(3-5-7)8(9)10/h6-11,16-18,20H,4-5,12-15H2,1-3H3;5-6,11-13,15H,3-4,7-10H2,1-2H3;2-5,9-10H,1H3.

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;(4-methylsulfonylphenyl)boronic acid;5-(4-methylsulfonylphenyl)-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;(4-methylsulfonylphenyl)boronic acid;5-(4-methylsulfonylphenyl)-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 1200.15 g/mol, XLogP of 8.84, 16 rotatable bonds, 2 hydrogen bond donors, and 20 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;(4-methylsulfonylphenyl)boronic acid;5-(4-methylsulfonylphenyl)-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 158471195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).