5-[4-[1-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid

C48H55BBrF3N12O6S2 — CID 159634828

About 5-[4-[1-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid

5-[4-[1-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid (PubChem CID 159634828) has the molecular formula C48H55BBrF3N12O6S2 and a molecular weight of 1107.89 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-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid.

Molecular Properties

• Compound Name: 5-[4-[1-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
• PubChem CID: 159634828
• Molecular Formula: C48H55BBrF3N12O6S2
• Molecular Weight: 1107.89 g/mol
• Exact Mass: 1106.30
• IUPAC Name: 5-[4-[1-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
• SMILES: CC(C)c1noc(N2CCC(C(C)Oc3nc4ccc(Br)nc4s3)CC2)n1.Cc1ccc(-c2ccc3nc(OC(C)C4CCN(c5nc(C(C)C)no5)CC4)sc3n2)cn1.OB(O)c1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C24H28N6O2S.C18H22BrN5O2S.C6H5BF3NO2/c1-14(2)21-28-23(32-29-21)30-11-9-17(10-12-30)16(4)31-24-27-20-8-7-19(26-22(20)33-24)18-6-5-15(3)25-13-18;1-10(2)15-22-17(26-23-15)24-8-6-12(7-9-24)11(3)25-18-20-13-4-5-14(19)21-16(13)27-18;8-6(9,10)5-2-1-4(3-11-5)7(12)13/h5-8,13-14,16-17H,9-12H2,1-4H3;4-5,10-12H,6-9H2,1-3H3;1-3,12-13H
• InChIKey: MPPIYMCRLTUKIP-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 220.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.89
LogP ≤ 5	9.68
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-[4-[1-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?

The IUPAC name of 5-[4-[1-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid (CID 159634828) is 5-[4-[1-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid.

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-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?

The canonical SMILES for 5-[4-[1-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid is CC(C)c1noc(N2CCC(C(C)Oc3nc4ccc(Br)nc4s3)CC2)n1.Cc1ccc(-c2ccc3nc(OC(C)C4CCN(c5nc(C(C)C)no5)CC4)sc3n2)cn1.OB(O)c1ccc(C(F)(F)F)nc1.

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-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?

The InChIKey is MPPIYMCRLTUKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S.C18H22BrN5O2S.C6H5BF3NO2/c1-14(2)21-28-23(32-29-21)30-11-9-17(10-12-30)16(4)31-24-27-20-8-7-19(26-22(20)33-24)18-6-5-15(3)25-13-18;1-10(2)15-22-17(26-23-15)24-8-6-12(7-9-24)11(3)25-18-20-13-4-5-14(19)21-16(13)27-18;8-6(9,10)5-2-1-4(3-11-5)7(12)13/h5-8,13-14,16-17H,9-12H2,1-4H3;4-5,10-12H,6-9H2,1-3H3;1-3,12-13H.

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-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?

5-[4-[1-[(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid has a molecular weight of 1107.89 g/mol, XLogP of 9.68, 12 rotatable bonds, 2 hydrogen bond donors, and 20 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-propan-2-yl-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;[6-(trifluoromethyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 159634828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).