4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one

C20H17F5N2O3S — CID 91019077

IUPAC4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(N3CCC(Oc4cccc(OC(F)(F)C(F)(F)F)c4)CC3)cccc2s1
InChIInChI=1S/C20H17F5N2O3S/c21-19(22,23)20(24,25)30-14-4-1-3-13(11-14)29-12-7-9-27(10-8-12)15-5-2-6-16-17(15)26-18(28)31-16/h1-6,11-12H,7-10H2,(H,26,28)
InChIKeyJIHBUVJGKSOAIC-UHFFFAOYSA-N
MW460.42 g/mol
LogP5.17
Rot. Bonds5

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

4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one (PubChem CID 91019077) has the molecular formula C20H17F5N2O3S and a molecular weight of 460.42 g/mol. Its IUPAC name is 4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one
PubChem CID91019077
Molecular FormulaC20H17F5N2O3S
Molecular Weight460.42 g/mol
Exact Mass460.09
IUPAC Name4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(N3CCC(Oc4cccc(OC(F)(F)C(F)(F)F)c4)CC3)cccc2s1
InChIInChI=1S/C20H17F5N2O3S/c21-19(22,23)20(24,25)30-14-4-1-3-13(11-14)29-12-7-9-27(10-8-12)15-5-2-6-16-17(15)26-18(28)31-16/h1-6,11-12H,7-10H2,(H,26,28)
InChIKeyJIHBUVJGKSOAIC-UHFFFAOYSA-N
XLogP5.17
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.42
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one (CID 91019077) is 4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(N3CCC(Oc4cccc(OC(F)(F)C(F)(F)F)c4)CC3)cccc2s1.
What is the InChIKey of 4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one?
The InChIKey is JIHBUVJGKSOAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N2O3S/c21-19(22,23)20(24,25)30-14-4-1-3-13(11-14)29-12-7-9-27(10-8-12)15-5-2-6-16-17(15)26-18(28)31-16/h1-6,11-12H,7-10H2,(H,26,28).
What are the key properties of 4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one?
4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one has a molecular weight of 460.42 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 91019077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).