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

C19H18F3N3S — CID 1484931

IUPAC2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)c1cccc(CN2CCN(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C19H18F3N3S/c20-19(21,22)15-5-3-4-14(12-15)13-24-8-10-25(11-9-24)18-23-16-6-1-2-7-17(16)26-18/h1-7,12H,8-11,13H2
InChIKeyCJSMZXLYVVXJTJ-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.64
Rot. Bonds3

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

2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 1484931) has the molecular formula C19H18F3N3S and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID1484931
Molecular FormulaC19H18F3N3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)c1cccc(CN2CCN(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C19H18F3N3S/c20-19(21,22)15-5-3-4-14(12-15)13-24-8-10-25(11-9-24)18-23-16-6-1-2-7-17(16)26-18/h1-7,12H,8-11,13H2
InChIKeyCJSMZXLYVVXJTJ-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole (CID 1484931) is 2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole is FC(F)(F)c1cccc(CN2CCN(c3nc4ccccc4s3)CC2)c1.
What is the InChIKey of 2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is CJSMZXLYVVXJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3S/c20-19(21,22)15-5-3-4-14(12-15)13-24-8-10-25(11-9-24)18-23-16-6-1-2-7-17(16)26-18/h1-7,12H,8-11,13H2.
What are the key properties of 2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[[3-(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-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 1484931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).