methyl 2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate

C11H13F3N2O2S — CID 80572471

IUPACmethyl 2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCCC(C(F)(F)F)C2)s1
InChIInChI=1S/C11H13F3N2O2S/c1-18-9(17)8-5-15-10(19-8)16-4-2-3-7(6-16)11(12,13)14/h5,7H,2-4,6H2,1H3
InChIKeyHMIQEKJPBUPECS-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.71
Rot. Bonds2

About methyl 2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate

methyl 2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 80572471) has the molecular formula C11H13F3N2O2S and a molecular weight of 294.30 g/mol. Its IUPAC name is methyl 2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID80572471
Molecular FormulaC11H13F3N2O2S
Molecular Weight294.30 g/mol
Exact Mass294.06
IUPAC Namemethyl 2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCCC(C(F)(F)F)C2)s1
InChIInChI=1S/C11H13F3N2O2S/c1-18-9(17)8-5-15-10(19-8)16-4-2-3-7(6-16)11(12,13)14/h5,7H,2-4,6H2,1H3
InChIKeyHMIQEKJPBUPECS-UHFFFAOYSA-N
XLogP2.71
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxylate
CID 134788994
Ethyl 2-morpholinothiazole-5-carboxylate
CID 11053825
2-(4-Methylpiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 62752431
methyl 2-[(E)-dimethylaminomethylideneamino]-1,3-thiazole-5-carboxylate
CID 59362091
Methyl 2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate
CID 115409396
2-[(3R)-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 143277520
ethyl 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774310
methyl 2-[(2S)-4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774333
ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774349
methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774383
Methyl 2-[2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774399
methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774414

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 80572471) is methyl 2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2CCCC(C(F)(F)F)C2)s1.
What is the InChIKey of methyl 2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is HMIQEKJPBUPECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2S/c1-18-9(17)8-5-15-10(19-8)16-4-2-3-7(6-16)11(12,13)14/h5,7H,2-4,6H2,1H3.
What are the key properties of methyl 2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 294.30 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80572471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).