6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-5-ol

C19H18F3N3O2S — CID 91003583

IUPAC6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-5-ol
SMILESOc1cc2ncsc2cc1N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H18F3N3O2S/c20-19(21,22)27-14-3-1-13(2-4-14)11-24-5-7-25(8-6-24)16-10-18-15(9-17(16)26)23-12-28-18/h1-4,9-10,12,26H,5-8,11H2
InChIKeyIAFKKCCDQYAZSE-UHFFFAOYSA-N
MW409.43 g/mol
LogP4.22
Rot. Bonds4

About 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-5-ol

6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-5-ol (PubChem CID 91003583) has the molecular formula C19H18F3N3O2S and a molecular weight of 409.43 g/mol. Its IUPAC name is 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-5-ol.

Molecular Properties

Compound Name6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-5-ol
PubChem CID91003583
Molecular FormulaC19H18F3N3O2S
Molecular Weight409.43 g/mol
Exact Mass409.11
IUPAC Name6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-5-ol
SMILESOc1cc2ncsc2cc1N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H18F3N3O2S/c20-19(21,22)27-14-3-1-13(2-4-14)11-24-5-7-25(8-6-24)16-10-18-15(9-17(16)26)23-12-28-18/h1-4,9-10,12,26H,5-8,11H2
InChIKeyIAFKKCCDQYAZSE-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-[4-(2-Methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole
CID 56597637
5-Fluoro-2-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)benzothiazole
CID 132279944
5-Hydroxy-2-[(1E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium
CID 22331957
(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[6-[4-(trifluoromethyl)phenoxy]hexyl]piperazin-1-yl]propan-2-ol
CID 11238202
(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[4-[4-(trifluoromethyl)phenoxy]butyl]piperazin-1-yl]propan-2-ol
CID 11306985
(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]propan-2-ol
CID 11443330
(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]propan-2-ol
CID 11443590
1-[(2-Methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[6-[4-(trifluoromethyl)phenoxy]hexyl]piperazin-1-yl]propan-2-ol
CID 21935491
1-[(2-Methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[4-[4-(trifluoromethyl)phenoxy]butyl]piperazin-1-yl]propan-2-ol
CID 21935511
1-[(2-Methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]propan-2-ol
CID 21935570
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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-5-ol?
The IUPAC name of 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-5-ol (CID 91003583) is 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-5-ol.
What is the SMILES notation for 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-5-ol?
The canonical SMILES for 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-5-ol is Oc1cc2ncsc2cc1N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-5-ol?
The InChIKey is IAFKKCCDQYAZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2S/c20-19(21,22)27-14-3-1-13(2-4-14)11-24-5-7-25(8-6-24)16-10-18-15(9-17(16)26)23-12-28-18/h1-4,9-10,12,26H,5-8,11H2.
What are the key properties of 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-5-ol?
6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-5-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 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-5-ol is sourced from PubChem (CID 91003583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).