5-[4-[1-[6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole

C21H21F3N6O4S2 — CID 131984598

About 5-[4-[1-[6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole

5-[4-[1-[6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 131984598) has the molecular formula C21H21F3N6O4S2 and a molecular weight of 542.57 g/mol. Its IUPAC name is 5-[4-[1-[6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[4-[1-[6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
• PubChem CID: 131984598
• Molecular Formula: C21H21F3N6O4S2
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.10
• IUPAC Name: 5-[4-[1-[6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
• SMILES: CC(Oc1nn2cc(-c3ccc(S(C)(=O)=O)cc3)nc2s1)C1CCN(c2nc(C(F)(F)F)no2)CC1
• InChI: InChI=1S/C21H21F3N6O4S2/c1-12(13-7-9-29(10-8-13)18-26-17(28-34-18)21(22,23)24)33-20-27-30-11-16(25-19(30)35-20)14-3-5-15(6-4-14)36(2,31)32/h3-6,11-13H,7-10H2,1-2H3
• InChIKey: VETGDVTXHNHHKO-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 115.72 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?

The IUPAC name of 5-[4-[1-[6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole (CID 131984598) is 5-[4-[1-[6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole.

What is the SMILES notation for 5-[4-[1-[6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?

The canonical SMILES for 5-[4-[1-[6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole is CC(Oc1nn2cc(-c3ccc(S(C)(=O)=O)cc3)nc2s1)C1CCN(c2nc(C(F)(F)F)no2)CC1.

What is the InChIKey of 5-[4-[1-[6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?

The InChIKey is VETGDVTXHNHHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O4S2/c1-12(13-7-9-29(10-8-13)18-26-17(28-34-18)21(22,23)24)33-20-27-30-11-16(25-19(30)35-20)14-3-5-15(6-4-14)36(2,31)32/h3-6,11-13H,7-10H2,1-2H3.

What are the key properties of 5-[4-[1-[6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?

5-[4-[1-[6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 542.57 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-[6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 131984598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).