2-[2-(4-methylpiperidin-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C13H17F3N2O2S — CID 94971363

IUPAC2-[2-(4-methylpiperidin-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC1CCN(CCc2nc(C(F)(F)F)c(C(=O)O)s2)CC1
InChIInChI=1S/C13H17F3N2O2S/c1-8-2-5-18(6-3-8)7-4-9-17-11(13(14,15)16)10(21-9)12(19)20/h8H,2-7H2,1H3,(H,19,20)
InChIKeyMTKLYLVMTGGMBB-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.13
Rot. Bonds4

About 2-[2-(4-methylpiperidin-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-[2-(4-methylpiperidin-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 94971363) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 2-[2-(4-methylpiperidin-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-methylpiperidin-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID94971363
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name2-[2-(4-methylpiperidin-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC1CCN(CCc2nc(C(F)(F)F)c(C(=O)O)s2)CC1
InChIInChI=1S/C13H17F3N2O2S/c1-8-2-5-18(6-3-8)7-4-9-17-11(13(14,15)16)10(21-9)12(19)20/h8H,2-7H2,1H3,(H,19,20)
InChIKeyMTKLYLVMTGGMBB-UHFFFAOYSA-N
XLogP3.13
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-propyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 175335366
2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82191374
2-[4-cyclopropyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid
CID 82437854
(E)-3-[4-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82427705
2-[2-(4-hydroxypiperidin-1-yl)ethyl]-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide
CID 10097299
4-cyclopropyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82227605
2-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82227476
(E)-3-[4-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430778
2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 103146570
1-[4-tert-butyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]ethanone
CID 82439543
1-[4-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]ethanone
CID 82439577
2-[4-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]propan-2-amine
CID 82430776

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperidin-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(4-methylpiperidin-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 94971363) is 2-[2-(4-methylpiperidin-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(4-methylpiperidin-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(4-methylpiperidin-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is CC1CCN(CCc2nc(C(F)(F)F)c(C(=O)O)s2)CC1.
What is the InChIKey of 2-[2-(4-methylpiperidin-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is MTKLYLVMTGGMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-8-2-5-18(6-3-8)7-4-9-17-11(13(14,15)16)10(21-9)12(19)20/h8H,2-7H2,1H3,(H,19,20).
What are the key properties of 2-[2-(4-methylpiperidin-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[2-(4-methylpiperidin-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 322.35 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperidin-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 94971363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).