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

C35H44BBrFN5O4S2 — CID 163753830

IUPAC5-[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
SMILESCC(CCC1CC1CSc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F)c1noc(N2CCC(C(C)Oc3nc4ccc(Br)nc4s3)CC2)n1
InChIInChI=1S/C35H44BBrFN5O4S2/c1-20(7-8-23-17-24(23)19-48-28-11-9-25(18-26(28)38)36-46-34(3,4)35(5,6)47-36)30-41-32(45-42-30)43-15-13-22(14-16-43)21(2)44-33-39-27-10-12-29(37)40-31(27)49-33/h9-12,18,20-24H,7-8,13-17,19H2,1-6H3
InChIKeyLSHRGMJYRDDZJB-UHFFFAOYSA-N
MW772.62 g/mol
LogP8.27
Rot. Bonds12

About 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

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 (PubChem CID 163753830) has the molecular formula C35H44BBrFN5O4S2 and a molecular weight of 772.62 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-[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.

Molecular Properties

Compound Name5-[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
PubChem CID163753830
Molecular FormulaC35H44BBrFN5O4S2
Molecular Weight772.62 g/mol
Exact Mass771.21
IUPAC Name5-[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
SMILESCC(CCC1CC1CSc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F)c1noc(N2CCC(C(C)Oc3nc4ccc(Br)nc4s3)CC2)n1
InChIInChI=1S/C35H44BBrFN5O4S2/c1-20(7-8-23-17-24(23)19-48-28-11-9-25(18-26(28)38)36-46-34(3,4)35(5,6)47-36)30-41-32(45-42-30)43-15-13-22(14-16-43)21(2)44-33-39-27-10-12-29(37)40-31(27)49-33/h9-12,18,20-24H,7-8,13-17,19H2,1-6H3
InChIKeyLSHRGMJYRDDZJB-UHFFFAOYSA-N
XLogP8.27
TPSA95.63 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.62
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[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?
The IUPAC name of 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) is 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.
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-[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?
The canonical SMILES for 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 is CC(CCC1CC1CSc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F)c1noc(N2CCC(C(C)Oc3nc4ccc(Br)nc4s3)CC2)n1.
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-[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?
The InChIKey is LSHRGMJYRDDZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44BBrFN5O4S2/c1-20(7-8-23-17-24(23)19-48-28-11-9-25(18-26(28)38)36-46-34(3,4)35(5,6)47-36)30-41-32(45-42-30)43-15-13-22(14-16-43)21(2)44-33-39-27-10-12-29(37)40-31(27)49-33/h9-12,18,20-24H,7-8,13-17,19H2,1-6H3.
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-[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?
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 has a molecular weight of 772.62 g/mol, XLogP of 8.27, 12 rotatable bonds, 0 hydrogen bond donors, and 11 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-[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 is sourced from PubChem (CID 163753830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).