1-[4-[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]piperazin-1-yl]ethanone

C15H14F3N3O2S — CID 127045669

IUPAC1-[4-[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2nc3cc(C(F)(F)F)ccc3s2)CC1
InChIInChI=1S/C15H14F3N3O2S/c1-9(22)20-4-6-21(7-5-20)14(23)13-19-11-8-10(15(16,17)18)2-3-12(11)24-13/h2-3,8H,4-7H2,1H3
InChIKeyHWTKPNUEPBAQHU-UHFFFAOYSA-N
MW357.36 g/mol
LogP2.62
Rot. Bonds1

About 1-[4-[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]piperazin-1-yl]ethanone

1-[4-[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]piperazin-1-yl]ethanone (PubChem CID 127045669) has the molecular formula C15H14F3N3O2S and a molecular weight of 357.36 g/mol. Its IUPAC name is 1-[4-[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]piperazin-1-yl]ethanone
PubChem CID127045669
Molecular FormulaC15H14F3N3O2S
Molecular Weight357.36 g/mol
Exact Mass357.08
IUPAC Name1-[4-[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2nc3cc(C(F)(F)F)ccc3s2)CC1
InChIInChI=1S/C15H14F3N3O2S/c1-9(22)20-4-6-21(7-5-20)14(23)13-19-11-8-10(15(16,17)18)2-3-12(11)24-13/h2-3,8H,4-7H2,1H3
InChIKeyHWTKPNUEPBAQHU-UHFFFAOYSA-N
XLogP2.62
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]piperazin-1-yl]ethanone (CID 127045669) is 1-[4-[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2nc3cc(C(F)(F)F)ccc3s2)CC1.
What is the InChIKey of 1-[4-[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is HWTKPNUEPBAQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2S/c1-9(22)20-4-6-21(7-5-20)14(23)13-19-11-8-10(15(16,17)18)2-3-12(11)24-13/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-[4-[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]piperazin-1-yl]ethanone?
1-[4-[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 357.36 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 127045669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).