4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-1,3-benzothiazole

C21H21F3N2S — CID 174513220

IUPAC4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)c1ccc(CCC2CCN(c3cccc4scnc34)CC2)cc1
InChIInChI=1S/C21H21F3N2S/c22-21(23,24)17-8-6-15(7-9-17)4-5-16-10-12-26(13-11-16)18-2-1-3-19-20(18)25-14-27-19/h1-3,6-9,14,16H,4-5,10-13H2
InChIKeyKBYWIONERQLAKG-UHFFFAOYSA-N
MW390.47 g/mol
LogP6.16
Rot. Bonds4

About 4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-1,3-benzothiazole

4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-1,3-benzothiazole (PubChem CID 174513220) has the molecular formula C21H21F3N2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-1,3-benzothiazole
PubChem CID174513220
Molecular FormulaC21H21F3N2S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)c1ccc(CCC2CCN(c3cccc4scnc34)CC2)cc1
InChIInChI=1S/C21H21F3N2S/c22-21(23,24)17-8-6-15(7-9-17)4-5-16-10-12-26(13-11-16)18-2-1-3-19-20(18)25-14-27-19/h1-3,6-9,14,16H,4-5,10-13H2
InChIKeyKBYWIONERQLAKG-UHFFFAOYSA-N
XLogP6.16
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.47
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-1,3-benzothiazole (CID 174513220) is 4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-1,3-benzothiazole is FC(F)(F)c1ccc(CCC2CCN(c3cccc4scnc34)CC2)cc1.
What is the InChIKey of 4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-1,3-benzothiazole?
The InChIKey is KBYWIONERQLAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2S/c22-21(23,24)17-8-6-15(7-9-17)4-5-16-10-12-26(13-11-16)18-2-1-3-19-20(18)25-14-27-19/h1-3,6-9,14,16H,4-5,10-13H2.
What are the key properties of 4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-1,3-benzothiazole?
4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-1,3-benzothiazole has a molecular weight of 390.47 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 174513220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).