5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol

C21H19F5N2O2S — CID 91187009

About 5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol

5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol (PubChem CID 91187009) has the molecular formula C21H19F5N2O2S and a molecular weight of 458.45 g/mol. Its IUPAC name is 5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol.

Molecular Properties

• Compound Name: 5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol
• PubChem CID: 91187009
• Molecular Formula: C21H19F5N2O2S
• Molecular Weight: 458.45 g/mol
• Exact Mass: 458.11
• IUPAC Name: 5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol
• SMILES: Oc1c(N2CCC(Cc3ccccc3OC(F)(F)C(F)(F)F)CC2)ccc2scnc12
• InChI: InChI=1S/C21H19F5N2O2S/c22-20(23,24)21(25,26)30-16-4-2-1-3-14(16)11-13-7-9-28(10-8-13)15-5-6-17-18(19(15)29)27-12-31-17/h1-6,12-13,29H,7-11H2
• InChIKey: PDPTXJYQLGWENH-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.45
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol?

The IUPAC name of 5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol (CID 91187009) is 5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol.

What is the SMILES notation for 5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol?

The canonical SMILES for 5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol is Oc1c(N2CCC(Cc3ccccc3OC(F)(F)C(F)(F)F)CC2)ccc2scnc12.

What is the InChIKey of 5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol?

The InChIKey is PDPTXJYQLGWENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N2O2S/c22-20(23,24)21(25,26)30-16-4-2-1-3-14(16)11-13-7-9-28(10-8-13)15-5-6-17-18(19(15)29)27-12-31-17/h1-6,12-13,29H,7-11H2.

What are the key properties of 5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol?

5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol has a molecular weight of 458.45 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol is sourced from PubChem (CID 91187009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).