4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol

C19H18F3N3OS — CID 69278731

IUPAC4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol
SMILESOc1cc(N2CCN(Cc3ccccc3C(F)(F)F)CC2)c2ncsc2c1
InChIInChI=1S/C19H18F3N3OS/c20-19(21,22)15-4-2-1-3-13(15)11-24-5-7-25(8-6-24)16-9-14(26)10-17-18(16)23-12-27-17/h1-4,9-10,12,26H,5-8,11H2
InChIKeyQCTWZHHEENOOAV-UHFFFAOYSA-N
MW393.43 g/mol
LogP4.34
Rot. Bonds3

About 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol

4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol (PubChem CID 69278731) has the molecular formula C19H18F3N3OS and a molecular weight of 393.43 g/mol. Its IUPAC name is 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol
PubChem CID69278731
Molecular FormulaC19H18F3N3OS
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC Name4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol
SMILESOc1cc(N2CCN(Cc3ccccc3C(F)(F)F)CC2)c2ncsc2c1
InChIInChI=1S/C19H18F3N3OS/c20-19(21,22)15-4-2-1-3-13(15)11-24-5-7-25(8-6-24)16-9-14(26)10-17-18(16)23-12-27-17/h1-4,9-10,12,26H,5-8,11H2
InChIKeyQCTWZHHEENOOAV-UHFFFAOYSA-N
XLogP4.34
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol?
The IUPAC name of 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol (CID 69278731) is 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol.
What is the SMILES notation for 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol?
The canonical SMILES for 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol is Oc1cc(N2CCN(Cc3ccccc3C(F)(F)F)CC2)c2ncsc2c1.
What is the InChIKey of 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol?
The InChIKey is QCTWZHHEENOOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3OS/c20-19(21,22)15-4-2-1-3-13(15)11-24-5-7-25(8-6-24)16-9-14(26)10-17-18(16)23-12-27-17/h1-4,9-10,12,26H,5-8,11H2.
What are the key properties of 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol?
4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol has a molecular weight of 393.43 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-ol is sourced from PubChem (CID 69278731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).