4-[4-(2,3,4,5,6-pentafluorophenoxy)piperidin-1-yl]-3H-1,3-benzothiazol-2-one

C18H13F5N2O2S — CID 87333649

IUPAC4-[4-(2,3,4,5,6-pentafluorophenoxy)piperidin-1-yl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(N3CCC(Oc4c(F)c(F)c(F)c(F)c4F)CC3)cccc2s1
InChIInChI=1S/C18H13F5N2O2S/c19-11-12(20)14(22)17(15(23)13(11)21)27-8-4-6-25(7-5-8)9-2-1-3-10-16(9)24-18(26)28-10/h1-3,8H,4-7H2,(H,24,26)
InChIKeyUGOOVZBQFRNQOS-UHFFFAOYSA-N
MW416.37 g/mol
LogP4.33
Rot. Bonds3

About 4-[4-(2,3,4,5,6-pentafluorophenoxy)piperidin-1-yl]-3H-1,3-benzothiazol-2-one

4-[4-(2,3,4,5,6-pentafluorophenoxy)piperidin-1-yl]-3H-1,3-benzothiazol-2-one (PubChem CID 87333649) has the molecular formula C18H13F5N2O2S and a molecular weight of 416.37 g/mol. Its IUPAC name is 4-[4-(2,3,4,5,6-pentafluorophenoxy)piperidin-1-yl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-[4-(2,3,4,5,6-pentafluorophenoxy)piperidin-1-yl]-3H-1,3-benzothiazol-2-one
PubChem CID87333649
Molecular FormulaC18H13F5N2O2S
Molecular Weight416.37 g/mol
Exact Mass416.06
IUPAC Name4-[4-(2,3,4,5,6-pentafluorophenoxy)piperidin-1-yl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(N3CCC(Oc4c(F)c(F)c(F)c(F)c4F)CC3)cccc2s1
InChIInChI=1S/C18H13F5N2O2S/c19-11-12(20)14(22)17(15(23)13(11)21)27-8-4-6-25(7-5-8)9-2-1-3-10-16(9)24-18(26)28-10/h1-3,8H,4-7H2,(H,24,26)
InChIKeyUGOOVZBQFRNQOS-UHFFFAOYSA-N
XLogP4.33
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-phenoxypropyl)benzo[d]thiazol-2(3H)-one
CID 3157896
N-[2-(2-fluorophenoxy)ethyl]-2-(2-oxo-1,3-benzothiazol-3(2H)-yl)acetamide
CID 3238803
4-[4-(2-fluorophenoxy)piperidin-1-yl]-3H-1,3-benzothiazol-2-one
CID 67275166
4-[[1-[1-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one
CID 67729286
4-[[4-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-3H-1,3-benzothiazol-2-one
CID 67729310
N-[4-(4-fluorophenoxy)butyl]-3-methyl-4-piperidin-1-yl-2H-1,3-benzothiazol-2-amine
CID 67729313
4-[4-[2-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one
CID 87333603
4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one
CID 90870997
4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one
CID 90912400
4-[4-[3-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one
CID 91019077
4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one
CID 91033621
4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]piperidin-1-yl]-3H-1,3-benzothiazol-2-one
CID 91279271

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3,4,5,6-pentafluorophenoxy)piperidin-1-yl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-[4-(2,3,4,5,6-pentafluorophenoxy)piperidin-1-yl]-3H-1,3-benzothiazol-2-one (CID 87333649) is 4-[4-(2,3,4,5,6-pentafluorophenoxy)piperidin-1-yl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-[4-(2,3,4,5,6-pentafluorophenoxy)piperidin-1-yl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-[4-(2,3,4,5,6-pentafluorophenoxy)piperidin-1-yl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(N3CCC(Oc4c(F)c(F)c(F)c(F)c4F)CC3)cccc2s1.
What is the InChIKey of 4-[4-(2,3,4,5,6-pentafluorophenoxy)piperidin-1-yl]-3H-1,3-benzothiazol-2-one?
The InChIKey is UGOOVZBQFRNQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N2O2S/c19-11-12(20)14(22)17(15(23)13(11)21)27-8-4-6-25(7-5-8)9-2-1-3-10-16(9)24-18(26)28-10/h1-3,8H,4-7H2,(H,24,26).
What are the key properties of 4-[4-(2,3,4,5,6-pentafluorophenoxy)piperidin-1-yl]-3H-1,3-benzothiazol-2-one?
4-[4-(2,3,4,5,6-pentafluorophenoxy)piperidin-1-yl]-3H-1,3-benzothiazol-2-one has a molecular weight of 416.37 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3,4,5,6-pentafluorophenoxy)piperidin-1-yl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 87333649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).