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

C20H18F5N3O2S — CID 91031366

IUPAC2-[4-[3-(1,1,2,2,2-pentafluoroethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol
SMILESOc1cccc2sc(N3CCC(Nc4cccc(OC(F)(F)C(F)(F)F)c4)CC3)nc12
InChIInChI=1S/C20H18F5N3O2S/c21-19(22,23)20(24,25)30-14-4-1-3-13(11-14)26-12-7-9-28(10-8-12)18-27-17-15(29)5-2-6-16(17)31-18/h1-6,11-12,26,29H,7-10H2
InChIKeyZEXHBKGKHLXMIX-UHFFFAOYSA-N
MW459.44 g/mol
LogP5.62
Rot. Bonds5

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

2-[4-[3-(1,1,2,2,2-pentafluoroethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol (PubChem CID 91031366) has the molecular formula C20H18F5N3O2S and a molecular weight of 459.44 g/mol. Its IUPAC name is 2-[4-[3-(1,1,2,2,2-pentafluoroethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-[4-[3-(1,1,2,2,2-pentafluoroethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol
PubChem CID91031366
Molecular FormulaC20H18F5N3O2S
Molecular Weight459.44 g/mol
Exact Mass459.10
IUPAC Name2-[4-[3-(1,1,2,2,2-pentafluoroethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol
SMILESOc1cccc2sc(N3CCC(Nc4cccc(OC(F)(F)C(F)(F)F)c4)CC3)nc12
InChIInChI=1S/C20H18F5N3O2S/c21-19(22,23)20(24,25)30-14-4-1-3-13(11-14)26-12-7-9-28(10-8-12)18-27-17-15(29)5-2-6-16(17)31-18/h1-6,11-12,26,29H,7-10H2
InChIKeyZEXHBKGKHLXMIX-UHFFFAOYSA-N
XLogP5.62
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.44
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(benzo[d]thiazol-2-yl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine
CID 46882446
N-(2,6-difluorophenyl)-4-(4-ethoxybenzo[d]thiazol-2-yl)piperazine-1-carboxamide
CID 45551240
4-ethoxy-N-(3-morpholinopropyl)benzo[d]thiazol-2-amine
CID 33680080
4,7-dimethoxy-N-(3-morpholinopropyl)benzo[d]thiazol-2-amine
CID 33680106
N,N'-Diethyl-N-(4-methoxy-benzothiazol-2-yl)-N''-(2-methoxy-phenyl)-guanidine
CID 476193
N-(3-(difluoromethoxy)phenyl)-2-((4-methoxybenzo[d]thiazol-2-yl)(methyl)amino)acetamide
CID 71790285
2-[[1-[4-(4-Fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-1,3-benzothiazol-6-ol
CID 9850413
2-[[1-[4-(4-Fluorophenoxy)butyl]piperidin-4-yl]-methylamino]-1,3-benzothiazol-5-ol
CID 10410385
N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-5-methoxy-N-methyl-1,3-benzothiazol-2-amine
CID 14575762
1-[4-(1,3-Benzothiazol-2-ylamino)piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 14575827
(3S,4R)-4-(1,3-benzothiazol-2-ylamino)-1-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-3-ol
CID 14575867
N-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine
CID 18460632

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1,1,2,2,2-pentafluoroethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol?
The IUPAC name of 2-[4-[3-(1,1,2,2,2-pentafluoroethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol (CID 91031366) is 2-[4-[3-(1,1,2,2,2-pentafluoroethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-[4-[3-(1,1,2,2,2-pentafluoroethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-[4-[3-(1,1,2,2,2-pentafluoroethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol is Oc1cccc2sc(N3CCC(Nc4cccc(OC(F)(F)C(F)(F)F)c4)CC3)nc12.
What is the InChIKey of 2-[4-[3-(1,1,2,2,2-pentafluoroethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol?
The InChIKey is ZEXHBKGKHLXMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N3O2S/c21-19(22,23)20(24,25)30-14-4-1-3-13(11-14)26-12-7-9-28(10-8-12)18-27-17-15(29)5-2-6-16(17)31-18/h1-6,11-12,26,29H,7-10H2.
What are the key properties of 2-[4-[3-(1,1,2,2,2-pentafluoroethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol?
2-[4-[3-(1,1,2,2,2-pentafluoroethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol has a molecular weight of 459.44 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1,1,2,2,2-pentafluoroethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-4-ol is sourced from PubChem (CID 91031366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).