1,3-benzothiazol-2-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone

C18H15F3N4O2S — CID 122267539

About 1,3-benzothiazol-2-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone

1,3-benzothiazol-2-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone (PubChem CID 122267539) has the molecular formula C18H15F3N4O2S and a molecular weight of 408.41 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzothiazol-2-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
• PubChem CID: 122267539
• Molecular Formula: C18H15F3N4O2S
• Molecular Weight: 408.41 g/mol
• Exact Mass: 408.09
• IUPAC Name: 1,3-benzothiazol-2-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
• SMILES: O=C(c1nc2ccccc2s1)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1
• InChI: InChI=1S/C18H15F3N4O2S/c19-18(20,21)14-7-8-22-17(24-14)27-11-4-3-9-25(10-11)16(26)15-23-12-5-1-2-6-13(12)28-15/h1-2,5-8,11H,3-4,9-10H2
• InChIKey: KUXILOIICMJBGE-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 68.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.41
LogP ≤ 5	3.79
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-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone?

The IUPAC name of 1,3-benzothiazol-2-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone (CID 122267539) is 1,3-benzothiazol-2-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone.

What is the SMILES notation for 1,3-benzothiazol-2-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone?

The canonical SMILES for 1,3-benzothiazol-2-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone is O=C(c1nc2ccccc2s1)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1.

What is the InChIKey of 1,3-benzothiazol-2-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone?

The InChIKey is KUXILOIICMJBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c19-18(20,21)14-7-8-22-17(24-14)27-11-4-3-9-25(10-11)16(26)15-23-12-5-1-2-6-13(12)28-15/h1-2,5-8,11H,3-4,9-10H2.

What are the key properties of 1,3-benzothiazol-2-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone?

1,3-benzothiazol-2-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone has a molecular weight of 408.41 g/mol, XLogP of 3.79, 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-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone is sourced from PubChem (CID 122267539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).