4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazole

C19H15F5N2S — CID 174513233

IUPAC4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazole
SMILESFc1c(F)c(F)c(CC2CCN(c3cccc4scnc34)CC2)c(F)c1F
InChIInChI=1S/C19H15F5N2S/c20-14-11(15(21)17(23)18(24)16(14)22)8-10-4-6-26(7-5-10)12-2-1-3-13-19(12)25-9-27-13/h1-3,9-10H,4-8H2
InChIKeyGWSRZUQTEITPJF-UHFFFAOYSA-N
MW398.40 g/mol
LogP5.45
Rot. Bonds3

About 4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazole

4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazole (PubChem CID 174513233) has the molecular formula C19H15F5N2S and a molecular weight of 398.40 g/mol. Its IUPAC name is 4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazole
PubChem CID174513233
Molecular FormulaC19H15F5N2S
Molecular Weight398.40 g/mol
Exact Mass398.09
IUPAC Name4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazole
SMILESFc1c(F)c(F)c(CC2CCN(c3cccc4scnc34)CC2)c(F)c1F
InChIInChI=1S/C19H15F5N2S/c20-14-11(15(21)17(23)18(24)16(14)22)8-10-4-6-26(7-5-10)12-2-1-3-13-19(12)25-9-27-13/h1-3,9-10H,4-8H2
InChIKeyGWSRZUQTEITPJF-UHFFFAOYSA-N
XLogP5.45
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.40
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazole (CID 174513233) is 4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazole is Fc1c(F)c(F)c(CC2CCN(c3cccc4scnc34)CC2)c(F)c1F.
What is the InChIKey of 4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazole?
The InChIKey is GWSRZUQTEITPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N2S/c20-14-11(15(21)17(23)18(24)16(14)22)8-10-4-6-26(7-5-10)12-2-1-3-13-19(12)25-9-27-13/h1-3,9-10H,4-8H2.
What are the key properties of 4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazole?
4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazole has a molecular weight of 398.40 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 174513233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).