5-[4-[1-[[5-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

C25H28FN5O4S2 — CID 131985215

About 5-[4-[1-[[5-(3-fluoro-4-methylsulfonylphenyl)-[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-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 131985215) has the molecular formula C25H28FN5O4S2 and a molecular weight of 545.66 g/mol. Its IUPAC name is 5-[4-[1-[[5-(3-fluoro-4-methylsulfonylphenyl)-[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-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
• PubChem CID: 131985215
• Molecular Formula: C25H28FN5O4S2
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.16
• IUPAC Name: 5-[4-[1-[[5-(3-fluoro-4-methylsulfonylphenyl)-[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(-c5ccc(S(C)(=O)=O)c(F)c5)nc4s3)CC2)n1
• InChI: InChI=1S/C25H28FN5O4S2/c1-14(2)22-29-24(35-30-22)31-11-9-16(10-12-31)15(3)34-25-28-20-7-6-19(27-23(20)36-25)17-5-8-21(18(26)13-17)37(4,32)33/h5-8,13-16H,9-12H2,1-4H3
• InChIKey: XBDLDMLDSJCSRF-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 111.31 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[[5-(3-fluoro-4-methylsulfonylphenyl)-[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-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 131985215) is 5-[4-[1-[[5-(3-fluoro-4-methylsulfonylphenyl)-[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-(3-fluoro-4-methylsulfonylphenyl)-[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-(3-fluoro-4-methylsulfonylphenyl)-[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(-c5ccc(S(C)(=O)=O)c(F)c5)nc4s3)CC2)n1.

What is the InChIKey of 5-[4-[1-[[5-(3-fluoro-4-methylsulfonylphenyl)-[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 XBDLDMLDSJCSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4S2/c1-14(2)22-29-24(35-30-22)31-11-9-16(10-12-31)15(3)34-25-28-20-7-6-19(27-23(20)36-25)17-5-8-21(18(26)13-17)37(4,32)33/h5-8,13-16H,9-12H2,1-4H3.

What are the key properties of 5-[4-[1-[[5-(3-fluoro-4-methylsulfonylphenyl)-[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-(3-fluoro-4-methylsulfonylphenyl)-[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 545.66 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-[[5-(3-fluoro-4-methylsulfonylphenyl)-[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 131985215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).