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

C19H17F3N4O2S2 — CID 122267354

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

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone (PubChem CID 122267354) has the molecular formula C19H17F3N4O2S2 and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone
• PubChem CID: 122267354
• Molecular Formula: C19H17F3N4O2S2
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.07
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone
• SMILES: O=C(CSc1nc2ccccc2s1)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1
• InChI: InChI=1S/C19H17F3N4O2S2/c20-19(21,22)15-7-8-23-17(25-15)28-12-4-3-9-26(10-12)16(27)11-29-18-24-13-5-1-2-6-14(13)30-18/h1-2,5-8,12H,3-4,9-11H2
• InChIKey: WDHNLTOFNVINGN-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 68.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.50
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone (CID 122267354) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone.

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

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone is O=C(CSc1nc2ccccc2s1)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1.

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

The InChIKey is WDHNLTOFNVINGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2S2/c20-19(21,22)15-7-8-23-17(25-15)28-12-4-3-9-26(10-12)16(27)11-29-18-24-13-5-1-2-6-14(13)30-18/h1-2,5-8,12H,3-4,9-11H2.

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

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone has a molecular weight of 454.50 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone is sourced from PubChem (CID 122267354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).