methyl 5-amino-2-[3-(trifluoromethyl)cyclohexyl]-1,3-thiazole-4-carboxylate

C12H15F3N2O2S — CID 103199614

IUPACmethyl 5-amino-2-[3-(trifluoromethyl)cyclohexyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C2CCCC(C(F)(F)F)C2)sc1N
InChIInChI=1S/C12H15F3N2O2S/c1-19-11(18)8-9(16)20-10(17-8)6-3-2-4-7(5-6)12(13,14)15/h6-7H,2-5,16H2,1H3
InChIKeyOOWFAAJCFAUEBO-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.35
Rot. Bonds2

About methyl 5-amino-2-[3-(trifluoromethyl)cyclohexyl]-1,3-thiazole-4-carboxylate

methyl 5-amino-2-[3-(trifluoromethyl)cyclohexyl]-1,3-thiazole-4-carboxylate (PubChem CID 103199614) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 5-amino-2-[3-(trifluoromethyl)cyclohexyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-2-[3-(trifluoromethyl)cyclohexyl]-1,3-thiazole-4-carboxylate
PubChem CID103199614
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC Namemethyl 5-amino-2-[3-(trifluoromethyl)cyclohexyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C2CCCC(C(F)(F)F)C2)sc1N
InChIInChI=1S/C12H15F3N2O2S/c1-19-11(18)8-9(16)20-10(17-8)6-3-2-4-7(5-6)12(13,14)15/h6-7H,2-5,16H2,1H3
InChIKeyOOWFAAJCFAUEBO-UHFFFAOYSA-N
XLogP3.35
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 5-amino-2-[2-(trifluoromethyl)cyclohexyl]-1,3-thiazole-4-carboxylate
CID 103199695
Methyl 5-amino-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazole-4-carboxylate
CID 103199779
5-Amino-2-(4,4-difluorocyclohexyl)-1,3-thiazole-4-carboxylic acid
CID 103200018
Methyl 5-amino-2-(4,4-difluorocyclohexyl)-1,3-thiazole-4-carboxylate
CID 113787139
5-Amino-2-[3-(trifluoromethyl)cyclohexyl]-1,3-thiazole-4-carboxylic acid
CID 113787148
5-Amino-2-[2-(trifluoromethyl)cyclohexyl]-1,3-thiazole-4-carboxylic acid
CID 113787158
5-Amino-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazole-4-carboxylic acid
CID 113787170
Methyl 5-amino-2-(2-fluoro-1-methylcyclopropyl)-1,3-thiazole-4-carboxylate
CID 130987614
Ethyl 5-amino-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate
CID 132391099
Ethyl 5-amino-2-(2,2-difluoropropyl)-1,3-thiazole-4-carboxylate
CID 132398499
Tert-butyl 5-amino-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate
CID 137937712
Methyl 5-amino-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate
CID 137938213

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[3-(trifluoromethyl)cyclohexyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-amino-2-[3-(trifluoromethyl)cyclohexyl]-1,3-thiazole-4-carboxylate (CID 103199614) is methyl 5-amino-2-[3-(trifluoromethyl)cyclohexyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-2-[3-(trifluoromethyl)cyclohexyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-2-[3-(trifluoromethyl)cyclohexyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(C2CCCC(C(F)(F)F)C2)sc1N.
What is the InChIKey of methyl 5-amino-2-[3-(trifluoromethyl)cyclohexyl]-1,3-thiazole-4-carboxylate?
The InChIKey is OOWFAAJCFAUEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-19-11(18)8-9(16)20-10(17-8)6-3-2-4-7(5-6)12(13,14)15/h6-7H,2-5,16H2,1H3.
What are the key properties of methyl 5-amino-2-[3-(trifluoromethyl)cyclohexyl]-1,3-thiazole-4-carboxylate?
methyl 5-amino-2-[3-(trifluoromethyl)cyclohexyl]-1,3-thiazole-4-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[3-(trifluoromethyl)cyclohexyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 103199614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).