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

C19H18F3N3O2S — CID 91448653

IUPAC5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol
SMILESOc1c(N2CCN(Cc3cccc(OC(F)(F)F)c3)CC2)ccc2scnc12
InChIInChI=1S/C19H18F3N3O2S/c20-19(21,22)27-14-3-1-2-13(10-14)11-24-6-8-25(9-7-24)15-4-5-16-17(18(15)26)23-12-28-16/h1-5,10,12,26H,6-9,11H2
InChIKeySETZELJCRWZBLZ-UHFFFAOYSA-N
MW409.43 g/mol
LogP4.22
Rot. Bonds4

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

5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol (PubChem CID 91448653) has the molecular formula C19H18F3N3O2S and a molecular weight of 409.43 g/mol. Its IUPAC name is 5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol
PubChem CID91448653
Molecular FormulaC19H18F3N3O2S
Molecular Weight409.43 g/mol
Exact Mass409.11
IUPAC Name5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol
SMILESOc1c(N2CCN(Cc3cccc(OC(F)(F)F)c3)CC2)ccc2scnc12
InChIInChI=1S/C19H18F3N3O2S/c20-19(21,22)27-14-3-1-2-13(10-14)11-24-6-8-25(9-7-24)15-4-5-16-17(18(15)26)23-12-28-16/h1-5,10,12,26H,6-9,11H2
InChIKeySETZELJCRWZBLZ-UHFFFAOYSA-N
XLogP4.22
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[[2-(1,1,2,2,2-Pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol
CID 91317980
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
2-[[4-(4-Methoxy-1,3-benzothiazol-2-yl)phenyl]diazenyl]-5-(trifluoromethyl)phenol
CID 136060544
2-Amino-5-(trifluoromethyl)phenol;4-(4-methoxy-1,3-benzothiazol-2-yl)aniline
CID 143962381
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-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol?
The IUPAC name of 5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol (CID 91448653) is 5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol.
What is the SMILES notation for 5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol?
The canonical SMILES for 5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol is Oc1c(N2CCN(Cc3cccc(OC(F)(F)F)c3)CC2)ccc2scnc12.
What is the InChIKey of 5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol?
The InChIKey is SETZELJCRWZBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2S/c20-19(21,22)27-14-3-1-2-13(10-14)11-24-6-8-25(9-7-24)15-4-5-16-17(18(15)26)23-12-28-16/h1-5,10,12,26H,6-9,11H2.
What are the key properties of 5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol?
5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol has a molecular weight of 409.43 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol is sourced from PubChem (CID 91448653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).