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

C20H17F5N2O3S — CID 91294034

IUPAC5-[4-[2-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol
SMILESOc1c(N2CCC(Oc3ccccc3OC(F)(F)C(F)(F)F)CC2)ccc2scnc12
InChIInChI=1S/C20H17F5N2O3S/c21-19(22,23)20(24,25)30-15-4-2-1-3-14(15)29-12-7-9-27(10-8-12)13-5-6-16-17(18(13)28)26-11-31-16/h1-6,11-12,28H,7-10H2
InChIKeyXQONMXHMCUDWKV-UHFFFAOYSA-N
MW460.42 g/mol
LogP5.58
Rot. Bonds5

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

5-[4-[2-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol (PubChem CID 91294034) has the molecular formula C20H17F5N2O3S and a molecular weight of 460.42 g/mol. Its IUPAC name is 5-[4-[2-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name5-[4-[2-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol
PubChem CID91294034
Molecular FormulaC20H17F5N2O3S
Molecular Weight460.42 g/mol
Exact Mass460.09
IUPAC Name5-[4-[2-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol
SMILESOc1c(N2CCC(Oc3ccccc3OC(F)(F)C(F)(F)F)CC2)ccc2scnc12
InChIInChI=1S/C20H17F5N2O3S/c21-19(22,23)20(24,25)30-15-4-2-1-3-14(15)29-12-7-9-27(10-8-12)13-5-6-16-17(18(13)28)26-11-31-16/h1-6,11-12,28H,7-10H2
InChIKeyXQONMXHMCUDWKV-UHFFFAOYSA-N
XLogP5.58
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.42
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol?
The IUPAC name of 5-[4-[2-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol (CID 91294034) is 5-[4-[2-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol.
What is the SMILES notation for 5-[4-[2-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol?
The canonical SMILES for 5-[4-[2-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol is Oc1c(N2CCC(Oc3ccccc3OC(F)(F)C(F)(F)F)CC2)ccc2scnc12.
What is the InChIKey of 5-[4-[2-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol?
The InChIKey is XQONMXHMCUDWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N2O3S/c21-19(22,23)20(24,25)30-15-4-2-1-3-14(15)29-12-7-9-27(10-8-12)13-5-6-16-17(18(13)28)26-11-31-16/h1-6,11-12,28H,7-10H2.
What are the key properties of 5-[4-[2-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol?
5-[4-[2-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol has a molecular weight of 460.42 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol is sourced from PubChem (CID 91294034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).