1,3-benzothiazol-2-yl-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone

C22H17F3N4O2S — CID 121069240

About 1,3-benzothiazol-2-yl-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone

1,3-benzothiazol-2-yl-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone (PubChem CID 121069240) has the molecular formula C22H17F3N4O2S and a molecular weight of 458.47 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzothiazol-2-yl-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
• PubChem CID: 121069240
• Molecular Formula: C22H17F3N4O2S
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.10
• IUPAC Name: 1,3-benzothiazol-2-yl-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
• SMILES: O=C(c1nc2ccccc2s1)N1CCCC(c2nnc(-c3ccc(C(F)(F)F)cc3)o2)C1
• InChI: InChI=1S/C22H17F3N4O2S/c23-22(24,25)15-9-7-13(8-10-15)18-27-28-19(31-18)14-4-3-11-29(12-14)21(30)20-26-16-5-1-2-6-17(16)32-20/h1-2,5-10,14H,3-4,11-12H2
• InChIKey: CGOOWYZDGFIWMX-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 72.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of 1,3-benzothiazol-2-yl-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone (CID 121069240) is 1,3-benzothiazol-2-yl-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for 1,3-benzothiazol-2-yl-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for 1,3-benzothiazol-2-yl-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone is O=C(c1nc2ccccc2s1)N1CCCC(c2nnc(-c3ccc(C(F)(F)F)cc3)o2)C1.

What is the InChIKey of 1,3-benzothiazol-2-yl-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone?

The InChIKey is CGOOWYZDGFIWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2S/c23-22(24,25)15-9-7-13(8-10-15)18-27-28-19(31-18)14-4-3-11-29(12-14)21(30)20-26-16-5-1-2-6-17(16)32-20/h1-2,5-10,14H,3-4,11-12H2.

What are the key properties of 1,3-benzothiazol-2-yl-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone?

1,3-benzothiazol-2-yl-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 458.47 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzothiazol-2-yl-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 121069240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).