2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole

C19H18F3N3S — CID 37101288

IUPAC2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)c1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C19H18F3N3S/c20-19(21,22)15-7-5-14(6-8-15)13-24-9-11-25(12-10-24)18-23-16-3-1-2-4-17(16)26-18/h1-8H,9-13H2
InChIKeyWYIYZOXWNYJKBL-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.64
Rot. Bonds3

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

2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 37101288) has the molecular formula C19H18F3N3S and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID37101288
Molecular FormulaC19H18F3N3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)c1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C19H18F3N3S/c20-19(21,22)15-7-5-14(6-8-15)13-24-9-11-25(12-10-24)18-23-16-3-1-2-4-17(16)26-18/h1-8H,9-13H2
InChIKeyWYIYZOXWNYJKBL-UHFFFAOYSA-N
XLogP4.64
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1484927
2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
CID 63392325
3-(1,3-benzothiazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 17465876
2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole
CID 11725902
2-[4-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole
CID 167895373
2-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 155942124
2-[4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole
CID 131932886
1-pyridin-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 763101
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 121108415
2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 60508451
2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole
CID 90601897
2-(4-benzylpiperazin-1-yl)-4-methyl-1,3-benzothiazole
CID 90601922

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole (CID 37101288) is 2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole is FC(F)(F)c1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is WYIYZOXWNYJKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3S/c20-19(21,22)15-7-5-14(6-8-15)13-24-9-11-25(12-10-24)18-23-16-3-1-2-4-17(16)26-18/h1-8H,9-13H2.
What are the key properties of 2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 377.44 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 37101288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).