4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-7-ol

C19H18F3N3O2S — CID 91158282

IUPAC4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-7-ol
SMILESOc1ccc(N2CCN(Cc3ccccc3OC(F)(F)F)CC2)c2ncsc12
InChIInChI=1S/C19H18F3N3O2S/c20-19(21,22)27-16-4-2-1-3-13(16)11-24-7-9-25(10-8-24)14-5-6-15(26)18-17(14)23-12-28-18/h1-6,12,26H,7-11H2
InChIKeyMOFSGSSSBLPDBQ-UHFFFAOYSA-N
MW409.43 g/mol
LogP4.22
Rot. Bonds4

About 4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-7-ol

4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-7-ol (PubChem CID 91158282) has the molecular formula C19H18F3N3O2S and a molecular weight of 409.43 g/mol. Its IUPAC name is 4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-7-ol
PubChem CID91158282
Molecular FormulaC19H18F3N3O2S
Molecular Weight409.43 g/mol
Exact Mass409.11
IUPAC Name4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-7-ol
SMILESOc1ccc(N2CCN(Cc3ccccc3OC(F)(F)F)CC2)c2ncsc12
InChIInChI=1S/C19H18F3N3O2S/c20-19(21,22)27-16-4-2-1-3-13(16)11-24-7-9-25(10-8-24)14-5-6-15(26)18-17(14)23-12-28-18/h1-6,12,26H,7-11H2
InChIKeyMOFSGSSSBLPDBQ-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

Analyze 4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-7-ol with MolForge

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Related Compounds

4-[4-[[2-(Trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol
CID 67275338
4-[4-[3-(Trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-7-ol
CID 67275451
4-[4-[2-(Trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-6-ol
CID 67275542
4-[4-[[3-(Trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-7-ol
CID 67275712
4-[4-[[2-(Trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol
CID 69278731
4-[4-[[3-(Trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-7-ol
CID 69278926
4-[4-[[4-(1,1,2,2,2-Pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol
CID 87333464
4-[4-[4-(1,1,2,2,2-Pentafluoroethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-6-ol
CID 87333626
4-[4-[3-(1,1,2,2,2-Pentafluoroethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-5-ol
CID 87333988
4-[4-[[4-(1,1,2,2,2-Pentafluoroethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol
CID 87764880
6-[4-[[4-(Trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-5-ol
CID 90882774
6-[4-[[4-(Trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-5-ol
CID 91003583

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-7-ol?
The IUPAC name of 4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-7-ol (CID 91158282) is 4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-7-ol.
What is the SMILES notation for 4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-7-ol?
The canonical SMILES for 4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-7-ol is Oc1ccc(N2CCN(Cc3ccccc3OC(F)(F)F)CC2)c2ncsc12.
What is the InChIKey of 4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-7-ol?
The InChIKey is MOFSGSSSBLPDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2S/c20-19(21,22)27-16-4-2-1-3-13(16)11-24-7-9-25(10-8-24)14-5-6-15(26)18-17(14)23-12-28-18/h1-6,12,26H,7-11H2.
What are the key properties of 4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-7-ol?
4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-7-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 4-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-7-ol is sourced from PubChem (CID 91158282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).