4-[4-[[4-(trifluoromethylsulfinyl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid

C17H17F3N2O4S2 — CID 150731055

IUPAC4-[4-[[4-(trifluoromethylsulfinyl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(COc3ccc(S(=O)C(F)(F)F)cc3)cs2)CC1
InChIInChI=1S/C17H17F3N2O4S2/c18-17(19,20)28(25)14-3-1-13(2-4-14)26-9-12-10-27-15(21-12)11-5-7-22(8-6-11)16(23)24/h1-4,10-11H,5-9H2,(H,23,24)
InChIKeyJRVYTWLBIHTDSF-UHFFFAOYSA-N
MW434.46 g/mol
LogP4.21
Rot. Bonds5

About 4-[4-[[4-(trifluoromethylsulfinyl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid

4-[4-[[4-(trifluoromethylsulfinyl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 150731055) has the molecular formula C17H17F3N2O4S2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 4-[4-[[4-(trifluoromethylsulfinyl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[4-(trifluoromethylsulfinyl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
PubChem CID150731055
Molecular FormulaC17H17F3N2O4S2
Molecular Weight434.46 g/mol
Exact Mass434.06
IUPAC Name4-[4-[[4-(trifluoromethylsulfinyl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(COc3ccc(S(=O)C(F)(F)F)cc3)cs2)CC1
InChIInChI=1S/C17H17F3N2O4S2/c18-17(19,20)28(25)14-3-1-13(2-4-14)26-9-12-10-27-15(21-12)11-5-7-22(8-6-11)16(23)24/h1-4,10-11H,5-9H2,(H,23,24)
InChIKeyJRVYTWLBIHTDSF-UHFFFAOYSA-N
XLogP4.21
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[4-[(4-phenylmethoxyphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25027098
tert-butyl 4-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25024137
(4-fluorophenyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25024915
tert-butyl 4-[4-[(4-ethoxycarbonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25026904
methyl 2-[4-[4-[[4-(hydrazinylmethylideneamino)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoacetate
CID 143718410
methyl 2-oxo-2-[4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate
CID 25025307
N,N-diethyl-4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 25025310
(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 129055252
[4-[4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174600622
ethyl 3-[4-[4-[[4-[(aminodiazenyl)methylideneamino]phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropanoate
CID 143718396
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]-1,3-thiazole
CID 25024519
2-[(2-methylpropan-2-yl)oxy]-1-[4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanol
CID 134199996

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(trifluoromethylsulfinyl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[[4-(trifluoromethylsulfinyl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid (CID 150731055) is 4-[4-[[4-(trifluoromethylsulfinyl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[4-(trifluoromethylsulfinyl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[[4-(trifluoromethylsulfinyl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2nc(COc3ccc(S(=O)C(F)(F)F)cc3)cs2)CC1.
What is the InChIKey of 4-[4-[[4-(trifluoromethylsulfinyl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is JRVYTWLBIHTDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O4S2/c18-17(19,20)28(25)14-3-1-13(2-4-14)26-9-12-10-27-15(21-12)11-5-7-22(8-6-11)16(23)24/h1-4,10-11H,5-9H2,(H,23,24).
What are the key properties of 4-[4-[[4-(trifluoromethylsulfinyl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
4-[4-[[4-(trifluoromethylsulfinyl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 434.46 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(trifluoromethylsulfinyl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 150731055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).