5-[4-[(1S)-1-[[5-(5-methylsulfonyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole

C22H21F3N6O4S2 — CID 156904834

About 5-[4-[(1S)-1-[[5-(5-methylsulfonyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole

5-[4-[(1S)-1-[[5-(5-methylsulfonyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 156904834) has the molecular formula C22H21F3N6O4S2 and a molecular weight of 554.58 g/mol. Its IUPAC name is 5-[4-[(1S)-1-[[5-(5-methylsulfonyl-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-[(1S)-1-[[5-(5-methylsulfonyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
• PubChem CID: 156904834
• Molecular Formula: C22H21F3N6O4S2
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.10
• IUPAC Name: 5-[4-[(1S)-1-[[5-(5-methylsulfonyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
• SMILES: C[C@H](Oc1nc2ccc(-c3cncc(S(C)(=O)=O)c3)nc2s1)C1CCN(c2nc(C(F)(F)F)no2)CC1
• InChI: InChI=1S/C22H21F3N6O4S2/c1-12(13-5-7-31(8-6-13)20-29-19(30-35-20)22(23,24)25)34-21-28-17-4-3-16(27-18(17)36-21)14-9-15(11-26-10-14)37(2,32)33/h3-4,9-13H,5-8H2,1-2H3/t12-/m0/s1
• InChIKey: XVMKCXYBJRMPAQ-LBPRGKRZSA-N
• XLogP: 4.24
• TPSA: 124.20 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1S)-1-[[5-(5-methylsulfonyl-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-[(1S)-1-[[5-(5-methylsulfonyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole (CID 156904834) is 5-[4-[(1S)-1-[[5-(5-methylsulfonyl-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-[(1S)-1-[[5-(5-methylsulfonyl-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-[(1S)-1-[[5-(5-methylsulfonyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole is C[C@H](Oc1nc2ccc(-c3cncc(S(C)(=O)=O)c3)nc2s1)C1CCN(c2nc(C(F)(F)F)no2)CC1.

What is the InChIKey of 5-[4-[(1S)-1-[[5-(5-methylsulfonyl-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 XVMKCXYBJRMPAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21F3N6O4S2/c1-12(13-5-7-31(8-6-13)20-29-19(30-35-20)22(23,24)25)34-21-28-17-4-3-16(27-18(17)36-21)14-9-15(11-26-10-14)37(2,32)33/h3-4,9-13H,5-8H2,1-2H3/t12-/m0/s1.

What are the key properties of 5-[4-[(1S)-1-[[5-(5-methylsulfonyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?

5-[4-[(1S)-1-[[5-(5-methylsulfonyl-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 554.58 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(1S)-1-[[5-(5-methylsulfonyl-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 156904834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).