2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C11H15F3N2O2S — CID 82227478

IUPAC2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCCCN(C)Cc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C11H15F3N2O2S/c1-3-4-5-16(2)6-7-15-9(11(12,13)14)8(19-7)10(17)18/h3-6H2,1-2H3,(H,17,18)
InChIKeyAJLSGPCCYRSNPV-UHFFFAOYSA-N
MW296.31 g/mol
LogP3.09
Rot. Bonds6

About 2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82227478) has the molecular formula C11H15F3N2O2S and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82227478
Molecular FormulaC11H15F3N2O2S
Molecular Weight296.31 g/mol
Exact Mass296.08
IUPAC Name2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCCCN(C)Cc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C11H15F3N2O2S/c1-3-4-5-16(2)6-7-15-9(11(12,13)14)8(19-7)10(17)18/h3-6H2,1-2H3,(H,17,18)
InChIKeyAJLSGPCCYRSNPV-UHFFFAOYSA-N
XLogP3.09
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-propyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 175335366
2-[[butyl(ethyl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 82227238
4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid
CID 82227339
2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 103146570
4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
CID 114359474
2-(4-ethylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82308450
2-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82227476
2-[2-(4-methylpiperidin-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 94971363
5-[[butyl(methyl)amino]methyl]-2-(2-methoxyethyl)-1,3-thiazole-4-carboxylic acid
CID 82069158
2-[(2-fluorophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82064502
2-[butyl(methyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62765441
2-[[butyl(ethyl)amino]methyl]-4-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
CID 94971044

Frequently Asked Questions

What is the IUPAC name of 2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 82227478) is 2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is CCCCN(C)Cc1nc(C(F)(F)F)c(C(=O)O)s1.
What is the InChIKey of 2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is AJLSGPCCYRSNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2S/c1-3-4-5-16(2)6-7-15-9(11(12,13)14)8(19-7)10(17)18/h3-6H2,1-2H3,(H,17,18).
What are the key properties of 2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 296.31 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butyl(methyl)amino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).