3-[5-fluoro-2-methoxy-4-[[4-methyl-2-[1-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one

C21H21F4N3O4S — CID 140530772

IUPAC3-[5-fluoro-2-methoxy-4-[[4-methyl-2-[1-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCOc1cc(OCc2sc(C3(C(F)(F)F)CCCCC3)nc2C)c(F)cc1-c1noc(=O)[nH]1
InChIInChI=1S/C21H21F4N3O4S/c1-11-16(33-18(26-11)20(21(23,24)25)6-4-3-5-7-20)10-31-15-9-14(30-2)12(8-13(15)22)17-27-19(29)32-28-17/h8-9H,3-7,10H2,1-2H3,(H,27,28,29)
InChIKeyPCBIFBXYOUAJIO-UHFFFAOYSA-N
MW487.48 g/mol
LogP5.29
Rot. Bonds6

About 3-[5-fluoro-2-methoxy-4-[[4-methyl-2-[1-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[5-fluoro-2-methoxy-4-[[4-methyl-2-[1-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 140530772) has the molecular formula C21H21F4N3O4S and a molecular weight of 487.48 g/mol. Its IUPAC name is 3-[5-fluoro-2-methoxy-4-[[4-methyl-2-[1-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[5-fluoro-2-methoxy-4-[[4-methyl-2-[1-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID140530772
Molecular FormulaC21H21F4N3O4S
Molecular Weight487.48 g/mol
Exact Mass487.12
IUPAC Name3-[5-fluoro-2-methoxy-4-[[4-methyl-2-[1-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCOc1cc(OCc2sc(C3(C(F)(F)F)CCCCC3)nc2C)c(F)cc1-c1noc(=O)[nH]1
InChIInChI=1S/C21H21F4N3O4S/c1-11-16(33-18(26-11)20(21(23,24)25)6-4-3-5-7-20)10-31-15-9-14(30-2)12(8-13(15)22)17-27-19(29)32-28-17/h8-9H,3-7,10H2,1-2H3,(H,27,28,29)
InChIKeyPCBIFBXYOUAJIO-UHFFFAOYSA-N
XLogP5.29
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-fluoro-2-methoxy-4-[[4-methyl-2-[1-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

3-[5-fluoro-2-methoxy-4-[[2-[4-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135961957
3-[2-(difluoromethoxy)-5-fluoro-4-[1-[2-[1-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 140530737
3-[2-fluoro-4-[1-[2-[1-(trifluoromethyl)cyclohexyl]-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]propoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 140530730
3-[2-(difluoromethoxy)-4-[[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135961944
6-fluoro-N-[4-fluoro-5-methoxy-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]naphthalene-2-carboxamide
CID 137256011
3-[2-chloro-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135524127
1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrimidine-2,4-dione
CID 136954097
3-(2-amino-5-chloro-4-methoxyphenyl)-4H-1,2,4-oxadiazol-5-one
CID 137256039
1-[4-[5-[(3,4-difluorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one
CID 127248979
3-[2-methoxy-6-[[4-(3-thiomorpholin-4-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 135446408
1-[5-[(2-methoxy-4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120853984
3-[2-(1'-chlorospiro[cyclohexane-1,4'-quinazoline]-5'-yl)oxy-3-fluorophenyl]-4H-1,2,4-oxadiazol-5-one
CID 175775038

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-methoxy-4-[[4-methyl-2-[1-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[5-fluoro-2-methoxy-4-[[4-methyl-2-[1-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 140530772) is 3-[5-fluoro-2-methoxy-4-[[4-methyl-2-[1-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[5-fluoro-2-methoxy-4-[[4-methyl-2-[1-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[5-fluoro-2-methoxy-4-[[4-methyl-2-[1-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is COc1cc(OCc2sc(C3(C(F)(F)F)CCCCC3)nc2C)c(F)cc1-c1noc(=O)[nH]1.
What is the InChIKey of 3-[5-fluoro-2-methoxy-4-[[4-methyl-2-[1-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is PCBIFBXYOUAJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O4S/c1-11-16(33-18(26-11)20(21(23,24)25)6-4-3-5-7-20)10-31-15-9-14(30-2)12(8-13(15)22)17-27-19(29)32-28-17/h8-9H,3-7,10H2,1-2H3,(H,27,28,29).
What are the key properties of 3-[5-fluoro-2-methoxy-4-[[4-methyl-2-[1-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[5-fluoro-2-methoxy-4-[[4-methyl-2-[1-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 487.48 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-methoxy-4-[[4-methyl-2-[1-(trifluoromethyl)cyclohexyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 140530772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).