5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol

C20H18F5N3O2S — CID 91317980

IUPAC5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol
SMILESOc1c(N2CCN(Cc3ccccc3OC(F)(F)C(F)(F)F)CC2)ccc2scnc12
InChIInChI=1S/C20H18F5N3O2S/c21-19(22,23)20(24,25)30-15-4-2-1-3-13(15)11-27-7-9-28(10-8-27)14-5-6-16-17(18(14)29)26-12-31-16/h1-6,12,29H,7-11H2
InChIKeyGITYKADAOJOUMN-UHFFFAOYSA-N
MW459.44 g/mol
LogP4.86
Rot. Bonds5

About 5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol

5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol (PubChem CID 91317980) has the molecular formula C20H18F5N3O2S and a molecular weight of 459.44 g/mol. Its IUPAC name is 5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol
PubChem CID91317980
Molecular FormulaC20H18F5N3O2S
Molecular Weight459.44 g/mol
Exact Mass459.10
IUPAC Name5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol
SMILESOc1c(N2CCN(Cc3ccccc3OC(F)(F)C(F)(F)F)CC2)ccc2scnc12
InChIInChI=1S/C20H18F5N3O2S/c21-19(22,23)20(24,25)30-15-4-2-1-3-13(15)11-27-7-9-28(10-8-27)14-5-6-16-17(18(14)29)26-12-31-16/h1-6,12,29H,7-11H2
InChIKeyGITYKADAOJOUMN-UHFFFAOYSA-N
XLogP4.86
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[3-(Trifluoromethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol
CID 90766327
6-[4-[[4-(Trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-5-ol
CID 91003583
5-[4-[[2-(1,1,2,2,2-Pentafluoroethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol
CID 91187009
5-[4-[2-(1,1,2,2,2-Pentafluoroethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol
CID 91294034
5-[4-[[3-(Trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol
CID 91448653
5-[4-[[3-(Trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol
CID 91490726
6-[4-[[4-(1,1,2,2,2-Pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol
CID 91557619
5-[4-[2-Methoxy-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole
CID 174498007
4-[[4-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]oxy]-1,3-benzothiazole
CID 143091023
5-[4-(4-Methylphenoxy)piperidin-1-yl]-1,3-benzothiazol-4-ol
CID 67274111
5-[4-[(4-Methylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol
CID 67274972
7-[4-[(2,4,6-Trimethoxyphenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol
CID 67275227

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol?
The IUPAC name of 5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol (CID 91317980) is 5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol.
What is the SMILES notation for 5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol?
The canonical SMILES for 5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol is Oc1c(N2CCN(Cc3ccccc3OC(F)(F)C(F)(F)F)CC2)ccc2scnc12.
What is the InChIKey of 5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol?
The InChIKey is GITYKADAOJOUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N3O2S/c21-19(22,23)20(24,25)30-15-4-2-1-3-13(15)11-27-7-9-28(10-8-27)14-5-6-16-17(18(14)29)26-12-31-16/h1-6,12,29H,7-11H2.
What are the key properties of 5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol?
5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol has a molecular weight of 459.44 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol is sourced from PubChem (CID 91317980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).