4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole

C19H17F3N2OS — CID 174498005

IUPAC4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)c1cccc(OC2CCN(c3cccc4scnc34)CC2)c1
InChIInChI=1S/C19H17F3N2OS/c20-19(21,22)13-3-1-4-15(11-13)25-14-7-9-24(10-8-14)16-5-2-6-17-18(16)23-12-26-17/h1-6,11-12,14H,7-10H2
InChIKeyIZRXGEOYKXCLES-UHFFFAOYSA-N
MW378.42 g/mol
LogP5.36
Rot. Bonds3

About 4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole

4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole (PubChem CID 174498005) has the molecular formula C19H17F3N2OS and a molecular weight of 378.42 g/mol. Its IUPAC name is 4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole
PubChem CID174498005
Molecular FormulaC19H17F3N2OS
Molecular Weight378.42 g/mol
Exact Mass378.10
IUPAC Name4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)c1cccc(OC2CCN(c3cccc4scnc34)CC2)c1
InChIInChI=1S/C19H17F3N2OS/c20-19(21,22)13-3-1-4-15(11-13)25-14-7-9-24(10-8-14)16-5-2-6-17-18(16)23-12-26-17/h1-6,11-12,14H,7-10H2
InChIKeyIZRXGEOYKXCLES-UHFFFAOYSA-N
XLogP5.36
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.42
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole (CID 174498005) is 4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole is FC(F)(F)c1cccc(OC2CCN(c3cccc4scnc34)CC2)c1.
What is the InChIKey of 4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole?
The InChIKey is IZRXGEOYKXCLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2OS/c20-19(21,22)13-3-1-4-15(11-13)25-14-7-9-24(10-8-14)16-5-2-6-17-18(16)23-12-26-17/h1-6,11-12,14H,7-10H2.
What are the key properties of 4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole?
4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole has a molecular weight of 378.42 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 174498005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).