6-[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol

C20H17F5N2O3S — CID 90764790

IUPAC6-[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol
SMILESOc1cc(N2CCC(Oc3ccc(OC(F)(F)C(F)(F)F)cc3)CC2)cc2scnc12
InChIInChI=1S/C20H17F5N2O3S/c21-19(22,23)20(24,25)30-15-3-1-13(2-4-15)29-14-5-7-27(8-6-14)12-9-16(28)18-17(10-12)31-11-26-18/h1-4,9-11,14,28H,5-8H2
InChIKeyYBDLBKVTJTUWLQ-UHFFFAOYSA-N
MW460.42 g/mol
LogP5.58
Rot. Bonds5

About 6-[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol

6-[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol (PubChem CID 90764790) has the molecular formula C20H17F5N2O3S and a molecular weight of 460.42 g/mol. Its IUPAC name is 6-[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name6-[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol
PubChem CID90764790
Molecular FormulaC20H17F5N2O3S
Molecular Weight460.42 g/mol
Exact Mass460.09
IUPAC Name6-[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol
SMILESOc1cc(N2CCC(Oc3ccc(OC(F)(F)C(F)(F)F)cc3)CC2)cc2scnc12
InChIInChI=1S/C20H17F5N2O3S/c21-19(22,23)20(24,25)30-15-3-1-13(2-4-15)29-14-5-7-27(8-6-14)12-9-16(28)18-17(10-12)31-11-26-18/h1-4,9-11,14,28H,5-8H2
InChIKeyYBDLBKVTJTUWLQ-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 6-[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol?
The IUPAC name of 6-[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol (CID 90764790) is 6-[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol.
What is the SMILES notation for 6-[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol?
The canonical SMILES for 6-[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol is Oc1cc(N2CCC(Oc3ccc(OC(F)(F)C(F)(F)F)cc3)CC2)cc2scnc12.
What is the InChIKey of 6-[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol?
The InChIKey is YBDLBKVTJTUWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N2O3S/c21-19(22,23)20(24,25)30-15-3-1-13(2-4-15)29-14-5-7-27(8-6-14)12-9-16(28)18-17(10-12)31-11-26-18/h1-4,9-11,14,28H,5-8H2.
What are the key properties of 6-[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol?
6-[4-[4-(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 6-[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol is sourced from PubChem (CID 90764790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).