5-[4-[2-methoxy-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole

C20H19F3N2O2S — CID 174498007

IUPAC5-[4-[2-methoxy-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole
SMILESCOc1c(OC2CCN(c3ccc4scnc4c3)CC2)cccc1C(F)(F)F
InChIInChI=1S/C20H19F3N2O2S/c1-26-19-15(20(21,22)23)3-2-4-17(19)27-14-7-9-25(10-8-14)13-5-6-18-16(11-13)24-12-28-18/h2-6,11-12,14H,7-10H2,1H3
InChIKeyKJIZQSLYNDOICJ-UHFFFAOYSA-N
MW408.45 g/mol
LogP5.37
Rot. Bonds4

About 5-[4-[2-methoxy-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole

5-[4-[2-methoxy-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole (PubChem CID 174498007) has the molecular formula C20H19F3N2O2S and a molecular weight of 408.45 g/mol. Its IUPAC name is 5-[4-[2-methoxy-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-[4-[2-methoxy-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole
PubChem CID174498007
Molecular FormulaC20H19F3N2O2S
Molecular Weight408.45 g/mol
Exact Mass408.11
IUPAC Name5-[4-[2-methoxy-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole
SMILESCOc1c(OC2CCN(c3ccc4scnc4c3)CC2)cccc1C(F)(F)F
InChIInChI=1S/C20H19F3N2O2S/c1-26-19-15(20(21,22)23)3-2-4-17(19)27-14-7-9-25(10-8-14)13-5-6-18-16(11-13)24-12-28-18/h2-6,11-12,14H,7-10H2,1H3
InChIKeyKJIZQSLYNDOICJ-UHFFFAOYSA-N
XLogP5.37
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-methoxy-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 5-[4-[2-methoxy-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole (CID 174498007) is 5-[4-[2-methoxy-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 5-[4-[2-methoxy-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 5-[4-[2-methoxy-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole is COc1c(OC2CCN(c3ccc4scnc4c3)CC2)cccc1C(F)(F)F.
What is the InChIKey of 5-[4-[2-methoxy-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole?
The InChIKey is KJIZQSLYNDOICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S/c1-26-19-15(20(21,22)23)3-2-4-17(19)27-14-7-9-25(10-8-14)13-5-6-18-16(11-13)24-12-28-18/h2-6,11-12,14H,7-10H2,1H3.
What are the key properties of 5-[4-[2-methoxy-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole?
5-[4-[2-methoxy-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole has a molecular weight of 408.45 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-methoxy-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 174498007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).