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

C21H21F3N2O2S — CID 67511866

IUPAC2-[(1-methylpiperidin-4-yl)oxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-benzothiazole
SMILESCN1CCC(OC(c2cccc(OC(F)(F)F)c2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H21F3N2O2S/c1-26-11-9-15(10-12-26)27-19(20-25-17-7-2-3-8-18(17)29-20)14-5-4-6-16(13-14)28-21(22,23)24/h2-8,13,15,19H,9-12H2,1H3
InChIKeyCOCSNYSMLFEYSA-UHFFFAOYSA-N
MW422.47 g/mol
LogP5.40
Rot. Bonds5

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

2-[(1-methylpiperidin-4-yl)oxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-benzothiazole (PubChem CID 67511866) has the molecular formula C21H21F3N2O2S and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-[(1-methylpiperidin-4-yl)oxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(1-methylpiperidin-4-yl)oxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-benzothiazole
PubChem CID67511866
Molecular FormulaC21H21F3N2O2S
Molecular Weight422.47 g/mol
Exact Mass422.13
IUPAC Name2-[(1-methylpiperidin-4-yl)oxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-benzothiazole
SMILESCN1CCC(OC(c2cccc(OC(F)(F)F)c2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H21F3N2O2S/c1-26-11-9-15(10-12-26)27-19(20-25-17-7-2-3-8-18(17)29-20)14-5-4-6-16(13-14)28-21(22,23)24/h2-8,13,15,19H,9-12H2,1H3
InChIKeyCOCSNYSMLFEYSA-UHFFFAOYSA-N
XLogP5.40
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.47
LogP ≤ 55.40
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-(trifluoromethoxy)phenyl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(1-methylpiperidin-4-yl)oxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-benzothiazole (CID 67511866) is 2-[(1-methylpiperidin-4-yl)oxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(1-methylpiperidin-4-yl)oxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(1-methylpiperidin-4-yl)oxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-benzothiazole is CN1CCC(OC(c2cccc(OC(F)(F)F)c2)c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[(1-methylpiperidin-4-yl)oxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-benzothiazole?
The InChIKey is COCSNYSMLFEYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2S/c1-26-11-9-15(10-12-26)27-19(20-25-17-7-2-3-8-18(17)29-20)14-5-4-6-16(13-14)28-21(22,23)24/h2-8,13,15,19H,9-12H2,1H3.
What are the key properties of 2-[(1-methylpiperidin-4-yl)oxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-benzothiazole?
2-[(1-methylpiperidin-4-yl)oxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-benzothiazole has a molecular weight of 422.47 g/mol, XLogP of 5.40, 5 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-(trifluoromethoxy)phenyl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 67511866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).