methyl 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoate

C18H18F3NO4S — CID 121397546

IUPACmethyl 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1cc(OCC2CCOCC2)cc(-c2ncc(C(F)(F)F)s2)c1
InChIInChI=1S/C18H18F3NO4S/c1-24-17(23)13-6-12(16-22-9-15(27-16)18(19,20)21)7-14(8-13)26-10-11-2-4-25-5-3-11/h6-9,11H,2-5,10H2,1H3
InChIKeyIAFHTLGAGZCPAS-UHFFFAOYSA-N
MW401.41 g/mol
LogP4.42
Rot. Bonds5

About methyl 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoate

methyl 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoate (PubChem CID 121397546) has the molecular formula C18H18F3NO4S and a molecular weight of 401.41 g/mol. Its IUPAC name is methyl 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoate
PubChem CID121397546
Molecular FormulaC18H18F3NO4S
Molecular Weight401.41 g/mol
Exact Mass401.09
IUPAC Namemethyl 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1cc(OCC2CCOCC2)cc(-c2ncc(C(F)(F)F)s2)c1
InChIInChI=1S/C18H18F3NO4S/c1-24-17(23)13-6-12(16-22-9-15(27-16)18(19,20)21)7-14(8-13)26-10-11-2-4-25-5-3-11/h6-9,11H,2-5,10H2,1H3
InChIKeyIAFHTLGAGZCPAS-UHFFFAOYSA-N
XLogP4.42
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(6-methylpyridazin-3-yl)methyl]-3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
CID 121397366
methyl 3-(5-chloro-1,3-thiazol-2-yl)-5-(oxolan-3-ylmethoxy)benzoate
CID 145096613
3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(3R)-oxolan-3-yl]methoxy]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
CID 145096560
methyl 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzoate
CID 121397743
3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3R)-oxolan-3-yl]methoxy]-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 146501360
methyl 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3R)-5-oxomorpholin-3-yl]methoxy]benzoate
CID 121397853
3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 121397161
3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 121397719
N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-(oxan-4-ylmethoxy)benzamide
CID 121397399
3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
CID 146501372
3-[[(3S)-oxolan-3-yl]methoxy]-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
CID 134328275
N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]benzamide
CID 121397127

Frequently Asked Questions

What is the IUPAC name of methyl 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoate?
The IUPAC name of methyl 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoate (CID 121397546) is methyl 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoate.
What is the SMILES notation for methyl 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoate?
The canonical SMILES for methyl 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoate is COC(=O)c1cc(OCC2CCOCC2)cc(-c2ncc(C(F)(F)F)s2)c1.
What is the InChIKey of methyl 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoate?
The InChIKey is IAFHTLGAGZCPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4S/c1-24-17(23)13-6-12(16-22-9-15(27-16)18(19,20)21)7-14(8-13)26-10-11-2-4-25-5-3-11/h6-9,11H,2-5,10H2,1H3.
What are the key properties of methyl 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoate?
methyl 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoate has a molecular weight of 401.41 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoate is sourced from PubChem (CID 121397546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).