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

C22H21F3N6O2S2 — CID 131985357

About 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-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 131985357) has the molecular formula C22H21F3N6O2S2 and a molecular weight of 522.58 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 131985357
• Molecular Formula: C22H21F3N6O2S2
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.11
• IUPAC Name: 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
• SMILES: CSc1ccc(-c2ccc3nc(OC(C)C4CCN(c5nc(C(F)(F)F)no5)CC4)sc3n2)cn1
• InChI: InChI=1S/C22H21F3N6O2S2/c1-12(13-7-9-31(10-8-13)20-29-19(30-33-20)22(23,24)25)32-21-28-16-5-4-15(27-18(16)35-21)14-3-6-17(34-2)26-11-14/h3-6,11-13H,7-10H2,1-2H3
• InChIKey: DPBIOPMNDUNFKT-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 90.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 131985357) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CSc1ccc(-c2ccc3nc(OC(C)C4CCN(c5nc(C(F)(F)F)no5)CC4)sc3n2)cn1.

What is the InChIKey of 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?

The InChIKey is DPBIOPMNDUNFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2S2/c1-12(13-7-9-31(10-8-13)20-29-19(30-33-20)22(23,24)25)32-21-28-16-5-4-15(27-18(16)35-21)14-3-6-17(34-2)26-11-14/h3-6,11-13H,7-10H2,1-2H3.

What are the key properties of 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-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 522.58 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 131985357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).