[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl] trifluoromethanesulfonate

C21H21F3N2O4S2 — CID 56947871

IUPAC[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl] trifluoromethanesulfonate
SMILESCN1CCC(OC(c2cccc(OS(=O)(=O)C(F)(F)F)c2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H21F3N2O4S2/c1-26-11-9-15(10-12-26)29-19(20-25-17-7-2-3-8-18(17)31-20)14-5-4-6-16(13-14)30-32(27,28)21(22,23)24/h2-8,13,15,19H,9-12H2,1H3
InChIKeySZLCIXOEBZUJFC-UHFFFAOYSA-N
MW486.54 g/mol
LogP4.72
Rot. Bonds6

About [3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl] trifluoromethanesulfonate

[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl] trifluoromethanesulfonate (PubChem CID 56947871) has the molecular formula C21H21F3N2O4S2 and a molecular weight of 486.54 g/mol. Its IUPAC name is [3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl] trifluoromethanesulfonate
PubChem CID56947871
Molecular FormulaC21H21F3N2O4S2
Molecular Weight486.54 g/mol
Exact Mass486.09
IUPAC Name[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl] trifluoromethanesulfonate
SMILESCN1CCC(OC(c2cccc(OS(=O)(=O)C(F)(F)F)c2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H21F3N2O4S2/c1-26-11-9-15(10-12-26)29-19(20-25-17-7-2-3-8-18(17)31-20)14-5-4-6-16(13-14)30-32(27,28)21(22,23)24/h2-8,13,15,19H,9-12H2,1H3
InChIKeySZLCIXOEBZUJFC-UHFFFAOYSA-N
XLogP4.72
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-[(1-methylpiperidin-4-yl)oxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-benzothiazole
CID 67511866
2-[(3-fluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
CID 56949197
2-[[3-(azetidin-3-yloxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
CID 67511939
[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]methanol
CID 66835897
3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propanoic acid
CID 123186687
3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]aniline
CID 56948113
2-[(1-methylpiperidin-4-yl)oxy-[3-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-benzothiazole
CID 67512299
tert-butyl (E)-3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enoate
CID 66836050
2-[(2,6-difluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole;oxalic acid
CID 159864717
2-[(4-chloro-2,6-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole;oxalic acid
CID 160729828
2-[[3-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
CID 66835747
5-methyl-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole
CID 56949199

Frequently Asked Questions

What is the IUPAC name of [3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl] trifluoromethanesulfonate (CID 56947871) is [3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl] trifluoromethanesulfonate is CN1CCC(OC(c2cccc(OS(=O)(=O)C(F)(F)F)c2)c2nc3ccccc3s2)CC1.
What is the InChIKey of [3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl] trifluoromethanesulfonate?
The InChIKey is SZLCIXOEBZUJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4S2/c1-26-11-9-15(10-12-26)29-19(20-25-17-7-2-3-8-18(17)31-20)14-5-4-6-16(13-14)30-32(27,28)21(22,23)24/h2-8,13,15,19H,9-12H2,1H3.
What are the key properties of [3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl] trifluoromethanesulfonate?
[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 486.54 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 56947871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).