1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]cyclobutan-1-ol

C22H20F4N2O4S — CID 10140865

IUPAC1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILES[O-][n+]1ccc(CC(c2ccc(OC(F)F)c(OC(F)F)c2)c2cnc(C3(O)CCC3)s2)cc1
InChIInChI=1S/C22H20F4N2O4S/c23-20(24)31-16-3-2-14(11-17(16)32-21(25)26)15(10-13-4-8-28(30)9-5-13)18-12-27-19(33-18)22(29)6-1-7-22/h2-5,8-9,11-12,15,20-21,29H,1,6-7,10H2
InChIKeyOESLILFNHIAJHP-UHFFFAOYSA-N
MW484.47 g/mol
LogP4.73
Rot. Bonds9

About 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]cyclobutan-1-ol

1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 10140865) has the molecular formula C22H20F4N2O4S and a molecular weight of 484.47 g/mol. Its IUPAC name is 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
PubChem CID10140865
Molecular FormulaC22H20F4N2O4S
Molecular Weight484.47 g/mol
Exact Mass484.11
IUPAC Name1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILES[O-][n+]1ccc(CC(c2ccc(OC(F)F)c(OC(F)F)c2)c2cnc(C3(O)CCC3)s2)cc1
InChIInChI=1S/C22H20F4N2O4S/c23-20(24)31-16-3-2-14(11-17(16)32-21(25)26)15(10-13-4-8-28(30)9-5-13)18-12-27-19(33-18)22(29)6-1-7-22/h2-5,8-9,11-12,15,20-21,29H,1,6-7,10H2
InChIKeyOESLILFNHIAJHP-UHFFFAOYSA-N
XLogP4.73
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-phenylethanol
CID 10208858
1-[5-[(Z)-1-[3,4-bis(difluoromethoxy)phenyl]-3-[(Z)-2-(hydroxyamino)ethenyl]pent-3-enyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 142085869
N-benzyl-N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]hydroxylamine
CID 21251088
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-phenylmethoxypyridine
CID 21262814
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2,3-dihydro-1H-inden-2-yl)pyridin-2-amine
CID 59945763
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-[(4-chlorophenyl)methyl]-N-methylpyridin-2-amine
CID 21251067
2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(3-propan-2-yloxiran-2-yl)pyridine
CID 54354326
2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-3-yl)ethyl]-1,3-thiazol-2-yl]propan-2-ol
CID 10184058
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-nitrophenoxy)pyridine
CID 21262796
2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(7-oxabicyclo[4.2.0]octan-8-yl)pyridine
CID 70079642
2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 10281403
2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-pyridin-3-ylethyl]-1,3-thiazol-2-yl]propan-2-ol
CID 10298260

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The IUPAC name of 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 10140865) is 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]cyclobutan-1-ol.
What is the SMILES notation for 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The canonical SMILES for 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]cyclobutan-1-ol is [O-][n+]1ccc(CC(c2ccc(OC(F)F)c(OC(F)F)c2)c2cnc(C3(O)CCC3)s2)cc1.
What is the InChIKey of 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The InChIKey is OESLILFNHIAJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N2O4S/c23-20(24)31-16-3-2-14(11-17(16)32-21(25)26)15(10-13-4-8-28(30)9-5-13)18-12-27-19(33-18)22(29)6-1-7-22/h2-5,8-9,11-12,15,20-21,29H,1,6-7,10H2.
What are the key properties of 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 484.47 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 10140865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).