2-[(1-methylpiperidin-4-yl)oxy-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-benzothiazole

C28H27F3N2O2S — CID 67512589

IUPAC2-[(1-methylpiperidin-4-yl)oxy-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-benzothiazole
SMILESCN1CCC(OC(c2cccc(OCc3cccc(C(F)(F)F)c3)c2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C28H27F3N2O2S/c1-33-14-12-22(13-15-33)35-26(27-32-24-10-2-3-11-25(24)36-27)20-7-5-9-23(17-20)34-18-19-6-4-8-21(16-19)28(29,30)31/h2-11,16-17,22,26H,12-15,18H2,1H3
InChIKeyDBYXLYXBDFJSLC-UHFFFAOYSA-N
MW512.60 g/mol
LogP7.09
Rot. Bonds7

About 2-[(1-methylpiperidin-4-yl)oxy-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-benzothiazole

2-[(1-methylpiperidin-4-yl)oxy-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-benzothiazole (PubChem CID 67512589) has the molecular formula C28H27F3N2O2S and a molecular weight of 512.60 g/mol. Its IUPAC name is 2-[(1-methylpiperidin-4-yl)oxy-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(1-methylpiperidin-4-yl)oxy-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-benzothiazole
PubChem CID67512589
Molecular FormulaC28H27F3N2O2S
Molecular Weight512.60 g/mol
Exact Mass512.17
IUPAC Name2-[(1-methylpiperidin-4-yl)oxy-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-benzothiazole
SMILESCN1CCC(OC(c2cccc(OCc3cccc(C(F)(F)F)c3)c2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C28H27F3N2O2S/c1-33-14-12-22(13-15-33)35-26(27-32-24-10-2-3-11-25(24)36-27)20-7-5-9-23(17-20)34-18-19-6-4-8-21(16-19)28(29,30)31/h2-11,16-17,22,26H,12-15,18H2,1H3
InChIKeyDBYXLYXBDFJSLC-UHFFFAOYSA-N
XLogP7.09
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpiperidin-4-yl)oxy-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(1-methylpiperidin-4-yl)oxy-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-benzothiazole (CID 67512589) is 2-[(1-methylpiperidin-4-yl)oxy-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(1-methylpiperidin-4-yl)oxy-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(1-methylpiperidin-4-yl)oxy-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-benzothiazole is CN1CCC(OC(c2cccc(OCc3cccc(C(F)(F)F)c3)c2)c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[(1-methylpiperidin-4-yl)oxy-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-benzothiazole?
The InChIKey is DBYXLYXBDFJSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O2S/c1-33-14-12-22(13-15-33)35-26(27-32-24-10-2-3-11-25(24)36-27)20-7-5-9-23(17-20)34-18-19-6-4-8-21(16-19)28(29,30)31/h2-11,16-17,22,26H,12-15,18H2,1H3.
What are the key properties of 2-[(1-methylpiperidin-4-yl)oxy-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-benzothiazole?
2-[(1-methylpiperidin-4-yl)oxy-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-benzothiazole has a molecular weight of 512.60 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpiperidin-4-yl)oxy-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 67512589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).