2-[(4-chloro-2,6-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole;oxalic acid

C22H21ClF2N2O5S — CID 160729828

IUPAC2-[(4-chloro-2,6-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole;oxalic acid
SMILESCN1CCC(OC(c2nc3ccccc3s2)c2c(F)cc(Cl)cc2F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H19ClF2N2OS.C2H2O4/c1-25-8-6-13(7-9-25)26-19(18-14(22)10-12(21)11-15(18)23)20-24-16-4-2-3-5-17(16)27-20;3-1(4)2(5)6/h2-5,10-11,13,19H,6-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyRUENINABXSWAOC-UHFFFAOYSA-N
MW498.94 g/mol
LogP4.58
Rot. Bonds4

About 2-[(4-chloro-2,6-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole;oxalic acid

2-[(4-chloro-2,6-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole;oxalic acid (PubChem CID 160729828) has the molecular formula C22H21ClF2N2O5S and a molecular weight of 498.94 g/mol. Its IUPAC name is 2-[(4-chloro-2,6-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole;oxalic acid.

Molecular Properties

Compound Name2-[(4-chloro-2,6-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole;oxalic acid
PubChem CID160729828
Molecular FormulaC22H21ClF2N2O5S
Molecular Weight498.94 g/mol
Exact Mass498.08
IUPAC Name2-[(4-chloro-2,6-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole;oxalic acid
SMILESCN1CCC(OC(c2nc3ccccc3s2)c2c(F)cc(Cl)cc2F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H19ClF2N2OS.C2H2O4/c1-25-8-6-13(7-9-25)26-19(18-14(22)10-12(21)11-15(18)23)20-24-16-4-2-3-5-17(16)27-20;3-1(4)2(5)6/h2-5,10-11,13,19H,6-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyRUENINABXSWAOC-UHFFFAOYSA-N
XLogP4.58
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.94
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,6-difluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole;oxalic acid
CID 159864717
2-[(3-fluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
CID 56949197
[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl] trifluoromethanesulfonate
CID 56947871
3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propanoic acid
CID 123186687
1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-N-methylpyrrolidin-3-amine;oxalic acid
CID 118862490
[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]methanol
CID 66835897
5-methyl-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole
CID 56949199
2-[(1-methylpiperidin-4-yl)oxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-benzothiazole
CID 67511866
tert-butyl (E)-3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enoate
CID 66836050
3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]aniline
CID 56948113
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
2-[[3-(azetidin-3-yloxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
CID 67511939

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2,6-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole;oxalic acid?
The IUPAC name of 2-[(4-chloro-2,6-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole;oxalic acid (CID 160729828) is 2-[(4-chloro-2,6-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole;oxalic acid.
What is the SMILES notation for 2-[(4-chloro-2,6-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole;oxalic acid?
The canonical SMILES for 2-[(4-chloro-2,6-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole;oxalic acid is CN1CCC(OC(c2nc3ccccc3s2)c2c(F)cc(Cl)cc2F)CC1.O=C(O)C(=O)O.
What is the InChIKey of 2-[(4-chloro-2,6-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole;oxalic acid?
The InChIKey is RUENINABXSWAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N2OS.C2H2O4/c1-25-8-6-13(7-9-25)26-19(18-14(22)10-12(21)11-15(18)23)20-24-16-4-2-3-5-17(16)27-20;3-1(4)2(5)6/h2-5,10-11,13,19H,6-9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-[(4-chloro-2,6-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole;oxalic acid?
2-[(4-chloro-2,6-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole;oxalic acid has a molecular weight of 498.94 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2,6-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole;oxalic acid is sourced from PubChem (CID 160729828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).