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

C46H54BBrN12O6S2 — CID 158593569

IUPAC5-[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;3-propan-2-yl-5-[4-[(1S)-1-[(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole;pyridin-4-ylboronic acid
SMILESCC(C)c1noc(N2CCC([C@H](C)Oc3nc4ccc(-c5ccncc5)nc4s3)CC2)n1.CC(C)c1noc(N2CCC([C@H](C)Oc3nc4ccc(Br)nc4s3)CC2)n1.OB(O)c1ccncc1
InChIInChI=1S/C23H26N6O2S.C18H22BrN5O2S.C5H6BNO2/c1-14(2)20-27-22(31-28-20)29-12-8-16(9-13-29)15(3)30-23-26-19-5-4-18(25-21(19)32-23)17-6-10-24-11-7-17;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)5-1-3-7-4-2-5/h4-7,10-11,14-16H,8-9,12-13H2,1-3H3;4-5,10-12H,6-9H2,1-3H3;1-4,8-9H/t15-;11-;/m00./s1
InChIKeyHUSXNTLJXHSWQV-IPTOZVTRSA-N
MW1025.87 g/mol
LogP8.35
Rot. Bonds12

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

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;3-propan-2-yl-5-[4-[(1S)-1-[(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole;pyridin-4-ylboronic acid (PubChem CID 158593569) has the molecular formula C46H54BBrN12O6S2 and a molecular weight of 1025.87 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;3-propan-2-yl-5-[4-[(1S)-1-[(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole;pyridin-4-ylboronic acid.

Molecular Properties

Compound Name5-[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;3-propan-2-yl-5-[4-[(1S)-1-[(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole;pyridin-4-ylboronic acid
PubChem CID158593569
Molecular FormulaC46H54BBrN12O6S2
Molecular Weight1025.87 g/mol
Exact Mass1024.30
IUPAC Name5-[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;3-propan-2-yl-5-[4-[(1S)-1-[(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole;pyridin-4-ylboronic acid
SMILESCC(C)c1noc(N2CCC([C@H](C)Oc3nc4ccc(-c5ccncc5)nc4s3)CC2)n1.CC(C)c1noc(N2CCC([C@H](C)Oc3nc4ccc(Br)nc4s3)CC2)n1.OB(O)c1ccncc1
InChIInChI=1S/C23H26N6O2S.C18H22BrN5O2S.C5H6BNO2/c1-14(2)20-27-22(31-28-20)29-12-8-16(9-13-29)15(3)30-23-26-19-5-4-18(25-21(19)32-23)17-6-10-24-11-7-17;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)5-1-3-7-4-2-5/h4-7,10-11,14-16H,8-9,12-13H2,1-3H3;4-5,10-12H,6-9H2,1-3H3;1-4,8-9H/t15-;11-;/m00./s1
InChIKeyHUSXNTLJXHSWQV-IPTOZVTRSA-N
XLogP8.35
TPSA220.58 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.87
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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;3-propan-2-yl-5-[4-[(1S)-1-[(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole;pyridin-4-ylboronic acid with MolForge

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Related Compounds

5-[4-[1-[[5-(2-Fluoro-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 131985142
3-propan-2-yl-5-[4-[(1S)-1-[[5-[6-(trifluoromethyl)pyridin-3-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole
CID 131985173
5-[4-[(1S)-1-[[5-(3-fluoro-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 131985220
5-[4-[1-[[5-(3-Fluoro-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 131985221
5-[4-[(1S)-1-[[5-(2-fluoro-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 131985245
3-Propan-2-yl-5-[4-[1-[[5-[6-(trifluoromethyl)pyridin-3-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole
CID 131985337
5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;5-(6-methylsulfanyl-3-pyridinyl)-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 157241264
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
5-[4-[1-[(5-Bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 159861936
5-[4-[1-[[5-(6-Methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole;5-[4-[1-[[5-(6-methylsulfonyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 160488927
5-[4-[1-[(5-Bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-3-[4-[2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylmethyl]cyclopropyl]butan-2-yl]-1,2,4-oxadiazole
CID 163753830
3-Propan-2-yl-5-[4-[(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxymethyl]piperidin-1-yl]-1,2,4-oxadiazole
CID 131985147

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;3-propan-2-yl-5-[4-[(1S)-1-[(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole;pyridin-4-ylboronic acid?
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;3-propan-2-yl-5-[4-[(1S)-1-[(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole;pyridin-4-ylboronic acid (CID 158593569) 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;3-propan-2-yl-5-[4-[(1S)-1-[(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole;pyridin-4-ylboronic acid.
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;3-propan-2-yl-5-[4-[(1S)-1-[(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole;pyridin-4-ylboronic acid?
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;3-propan-2-yl-5-[4-[(1S)-1-[(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole;pyridin-4-ylboronic acid is CC(C)c1noc(N2CCC([C@H](C)Oc3nc4ccc(-c5ccncc5)nc4s3)CC2)n1.CC(C)c1noc(N2CCC([C@H](C)Oc3nc4ccc(Br)nc4s3)CC2)n1.OB(O)c1ccncc1.
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;3-propan-2-yl-5-[4-[(1S)-1-[(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole;pyridin-4-ylboronic acid?
The InChIKey is HUSXNTLJXHSWQV-IPTOZVTRSA-N. The full InChI is InChI=1S/C23H26N6O2S.C18H22BrN5O2S.C5H6BNO2/c1-14(2)20-27-22(31-28-20)29-12-8-16(9-13-29)15(3)30-23-26-19-5-4-18(25-21(19)32-23)17-6-10-24-11-7-17;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)5-1-3-7-4-2-5/h4-7,10-11,14-16H,8-9,12-13H2,1-3H3;4-5,10-12H,6-9H2,1-3H3;1-4,8-9H/t15-;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;3-propan-2-yl-5-[4-[(1S)-1-[(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole;pyridin-4-ylboronic acid?
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;3-propan-2-yl-5-[4-[(1S)-1-[(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole;pyridin-4-ylboronic acid has a molecular weight of 1025.87 g/mol, XLogP of 8.35, 12 rotatable bonds, 2 hydrogen bond donors, and 20 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;3-propan-2-yl-5-[4-[(1S)-1-[(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)oxy]ethyl]piperidin-1-yl]-1,2,4-oxadiazole;pyridin-4-ylboronic acid is sourced from PubChem (CID 158593569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).