5-[4-[(1S)-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-[(1S)-1-[[5-(6-cyclopropylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;2-cyclopropylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C58H72BBrN12O6S4 — CID 157054345

About 5-[4-[(1S)-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-[(1S)-1-[[5-(6-cyclopropylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;2-cyclopropylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

5-[4-[(1S)-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-[(1S)-1-[[5-(6-cyclopropylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;2-cyclopropylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 157054345) has the molecular formula C58H72BBrN12O6S4 and a molecular weight of 1252.28 g/mol. Its IUPAC name is 5-[4-[(1S)-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-[(1S)-1-[[5-(6-cyclopropylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;2-cyclopropylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: 5-[4-[(1S)-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-[(1S)-1-[[5-(6-cyclopropylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;2-cyclopropylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 157054345
• Molecular Formula: C58H72BBrN12O6S4
• Molecular Weight: 1252.28 g/mol
• Exact Mass: 1250.39
• IUPAC Name: 5-[4-[(1S)-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-[(1S)-1-[[5-(6-cyclopropylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;2-cyclopropylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: CC(C)c1noc(N2CCC([C@H](C)Oc3nc4ccc(-c5ccc(SC6CC6)nc5)nc4s3)CC2)n1.CC(C)c1noc(N2CCC([C@H](C)Oc3nc4ccc(Br)nc4s3)CC2)n1.CC1(C)OB(c2ccc(SC3CC3)nc2)OC1(C)C
• InChI: InChI=1S/C26H30N6O2S2.C18H22BrN5O2S.C14H20BNO2S/c1-15(2)23-30-25(34-31-23)32-12-10-17(11-13-32)16(3)33-26-29-21-8-7-20(28-24(21)36-26)18-4-9-22(27-14-18)35-19-5-6-19;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;1-13(2)14(3,4)18-15(17-13)10-5-8-12(16-9-10)19-11-6-7-11/h4,7-9,14-17,19H,5-6,10-13H2,1-3H3;4-5,10-12H,6-9H2,1-3H3;5,8-9,11H,6-7H2,1-4H3/t16-;11-;/m00./s1
• InChIKey: AAOOVWWLOFJTHS-HHLILFFCSA-N
• XLogP: 13.48
• TPSA: 198.58 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1252.28
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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-[(1S)-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-[(1S)-1-[[5-(6-cyclopropylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;2-cyclopropylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of 5-[4-[(1S)-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-[(1S)-1-[[5-(6-cyclopropylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;2-cyclopropylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 157054345) is 5-[4-[(1S)-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-[(1S)-1-[[5-(6-cyclopropylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;2-cyclopropylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for 5-[4-[(1S)-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-[(1S)-1-[[5-(6-cyclopropylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;2-cyclopropylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for 5-[4-[(1S)-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-[(1S)-1-[[5-(6-cyclopropylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;2-cyclopropylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC(C)c1noc(N2CCC([C@H](C)Oc3nc4ccc(-c5ccc(SC6CC6)nc5)nc4s3)CC2)n1.CC(C)c1noc(N2CCC([C@H](C)Oc3nc4ccc(Br)nc4s3)CC2)n1.CC1(C)OB(c2ccc(SC3CC3)nc2)OC1(C)C.

What is the InChIKey of 5-[4-[(1S)-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-[(1S)-1-[[5-(6-cyclopropylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;2-cyclopropylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is AAOOVWWLOFJTHS-HHLILFFCSA-N. The full InChI is InChI=1S/C26H30N6O2S2.C18H22BrN5O2S.C14H20BNO2S/c1-15(2)23-30-25(34-31-23)32-12-10-17(11-13-32)16(3)33-26-29-21-8-7-20(28-24(21)36-26)18-4-9-22(27-14-18)35-19-5-6-19;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;1-13(2)14(3,4)18-15(17-13)10-5-8-12(16-9-10)19-11-6-7-11/h4,7-9,14-17,19H,5-6,10-13H2,1-3H3;4-5,10-12H,6-9H2,1-3H3;5,8-9,11H,6-7H2,1-4H3/t16-;11-;/m00./s1.

What are the key properties of 5-[4-[(1S)-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-[(1S)-1-[[5-(6-cyclopropylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;2-cyclopropylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

5-[4-[(1S)-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-[(1S)-1-[[5-(6-cyclopropylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;2-cyclopropylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1252.28 g/mol, XLogP of 13.48, 16 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(1S)-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-[(1S)-1-[[5-(6-cyclopropylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;2-cyclopropylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 157054345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).