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

C21H19F5N2O2S — CID 90912400

IUPAC4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(N3CCC(Cc4cccc(OC(F)(F)C(F)(F)F)c4)CC3)cccc2s1
InChIInChI=1S/C21H19F5N2O2S/c22-20(23,24)21(25,26)30-15-4-1-3-14(12-15)11-13-7-9-28(10-8-13)16-5-2-6-17-18(16)27-19(29)31-17/h1-6,12-13H,7-11H2,(H,27,29)
InChIKeyHXOKCTINIHNJSK-UHFFFAOYSA-N
MW458.45 g/mol
LogP5.58
Rot. Bonds5

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

4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one (PubChem CID 90912400) has the molecular formula C21H19F5N2O2S and a molecular weight of 458.45 g/mol. Its IUPAC name is 4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one
PubChem CID90912400
Molecular FormulaC21H19F5N2O2S
Molecular Weight458.45 g/mol
Exact Mass458.11
IUPAC Name4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(N3CCC(Cc4cccc(OC(F)(F)C(F)(F)F)c4)CC3)cccc2s1
InChIInChI=1S/C21H19F5N2O2S/c22-20(23,24)21(25,26)30-15-4-1-3-14(12-15)11-13-7-9-28(10-8-13)16-5-2-6-17-18(16)27-19(29)31-17/h1-6,12-13H,7-11H2,(H,27,29)
InChIKeyHXOKCTINIHNJSK-UHFFFAOYSA-N
XLogP5.58
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.45
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one (CID 90912400) is 4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(N3CCC(Cc4cccc(OC(F)(F)C(F)(F)F)c4)CC3)cccc2s1.
What is the InChIKey of 4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one?
The InChIKey is HXOKCTINIHNJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N2O2S/c22-20(23,24)21(25,26)30-15-4-1-3-14(12-15)11-13-7-9-28(10-8-13)16-5-2-6-17-18(16)27-19(29)31-17/h1-6,12-13H,7-11H2,(H,27,29).
What are the key properties of 4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one?
4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one has a molecular weight of 458.45 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 90912400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).