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

C46H52BBrCl2N12O6S2 — CID 157113161

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;(2-chloro-4-pyridinyl)boronic acid;5-[4-[1-[[5-(2-chloro-4-pyridinyl)-[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-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;(2-chloro-4-pyridinyl)boronic acid;5-[4-[1-[[5-(2-chloro-4-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 157113161) has the molecular formula C46H52BBrCl2N12O6S2 and a molecular weight of 1094.76 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;(2-chloro-4-pyridinyl)boronic acid;5-[4-[1-[[5-(2-chloro-4-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.

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;(2-chloro-4-pyridinyl)boronic acid;5-[4-[1-[[5-(2-chloro-4-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
• PubChem CID: 157113161
• Molecular Formula: C46H52BBrCl2N12O6S2
• Molecular Weight: 1094.76 g/mol
• Exact Mass: 1092.22
• 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;(2-chloro-4-pyridinyl)boronic acid;5-[4-[1-[[5-(2-chloro-4-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
• SMILES: CC(C)c1noc(N2CCC(C(C)Oc3nc4ccc(-c5ccnc(Cl)c5)nc4s3)CC2)n1.CC(C)c1noc(N2CCC(C(C)Oc3nc4ccc(Br)nc4s3)CC2)n1.OB(O)c1ccnc(Cl)c1
• InChI: InChI=1S/C23H25ClN6O2S.C18H22BrN5O2S.C5H5BClNO2/c1-13(2)20-28-22(32-29-20)30-10-7-15(8-11-30)14(3)31-23-27-18-5-4-17(26-21(18)33-23)16-6-9-25-19(24)12-16;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;7-5-3-4(6(9)10)1-2-8-5/h4-6,9,12-15H,7-8,10-11H2,1-3H3;4-5,10-12H,6-9H2,1-3H3;1-3,9-10H
• InChIKey: AHBXCXXZBLESNT-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 220.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.76
LogP ≤ 5	9.66
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;(2-chloro-4-pyridinyl)boronic acid;5-[4-[1-[[5-(2-chloro-4-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?

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;(2-chloro-4-pyridinyl)boronic acid;5-[4-[1-[[5-(2-chloro-4-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 157113161) 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;(2-chloro-4-pyridinyl)boronic acid;5-[4-[1-[[5-(2-chloro-4-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.

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

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;(2-chloro-4-pyridinyl)boronic acid;5-[4-[1-[[5-(2-chloro-4-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(N2CCC(C(C)Oc3nc4ccc(-c5ccnc(Cl)c5)nc4s3)CC2)n1.CC(C)c1noc(N2CCC(C(C)Oc3nc4ccc(Br)nc4s3)CC2)n1.OB(O)c1ccnc(Cl)c1.

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

The InChIKey is AHBXCXXZBLESNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O2S.C18H22BrN5O2S.C5H5BClNO2/c1-13(2)20-28-22(32-29-20)30-10-7-15(8-11-30)14(3)31-23-27-18-5-4-17(26-21(18)33-23)16-6-9-25-19(24)12-16;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;7-5-3-4(6(9)10)1-2-8-5/h4-6,9,12-15H,7-8,10-11H2,1-3H3;4-5,10-12H,6-9H2,1-3H3;1-3,9-10H.

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;(2-chloro-4-pyridinyl)boronic acid;5-[4-[1-[[5-(2-chloro-4-pyridinyl)-[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-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;(2-chloro-4-pyridinyl)boronic acid;5-[4-[1-[[5-(2-chloro-4-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 1094.76 g/mol, XLogP of 9.66, 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;(2-chloro-4-pyridinyl)boronic acid;5-[4-[1-[[5-(2-chloro-4-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 157113161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).