4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-7-ol

C19H17F3N2O2S — CID 67275451

IUPAC4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-7-ol
SMILESOc1ccc(N2CCC(Oc3cccc(C(F)(F)F)c3)CC2)c2ncsc12
InChIInChI=1S/C19H17F3N2O2S/c20-19(21,22)12-2-1-3-14(10-12)26-13-6-8-24(9-7-13)15-4-5-16(25)18-17(15)23-11-27-18/h1-5,10-11,13,25H,6-9H2
InChIKeyJTBOBOBUPWIPDK-UHFFFAOYSA-N
MW394.42 g/mol
LogP5.07
Rot. Bonds3

About 4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-7-ol

4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-7-ol (PubChem CID 67275451) has the molecular formula C19H17F3N2O2S and a molecular weight of 394.42 g/mol. Its IUPAC name is 4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-7-ol
PubChem CID67275451
Molecular FormulaC19H17F3N2O2S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-7-ol
SMILESOc1ccc(N2CCC(Oc3cccc(C(F)(F)F)c3)CC2)c2ncsc12
InChIInChI=1S/C19H17F3N2O2S/c20-19(21,22)12-2-1-3-14(10-12)26-13-6-8-24(9-7-13)15-4-5-16(25)18-17(15)23-11-27-18/h1-5,10-11,13,25H,6-9H2
InChIKeyJTBOBOBUPWIPDK-UHFFFAOYSA-N
XLogP5.07
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.42
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-7-ol?
The IUPAC name of 4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-7-ol (CID 67275451) is 4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-7-ol.
What is the SMILES notation for 4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-7-ol?
The canonical SMILES for 4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-7-ol is Oc1ccc(N2CCC(Oc3cccc(C(F)(F)F)c3)CC2)c2ncsc12.
What is the InChIKey of 4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-7-ol?
The InChIKey is JTBOBOBUPWIPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2S/c20-19(21,22)12-2-1-3-14(10-12)26-13-6-8-24(9-7-13)15-4-5-16(25)18-17(15)23-11-27-18/h1-5,10-11,13,25H,6-9H2.
What are the key properties of 4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-7-ol?
4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-7-ol has a molecular weight of 394.42 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-7-ol is sourced from PubChem (CID 67275451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).