2-[2-[6-oxo-1-[4-(trifluoromethyl)phenyl]piperidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C18H17F3N2O3S2 — CID 24767911

IUPAC2-[2-[6-oxo-1-[4-(trifluoromethyl)phenyl]piperidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCC2CCCC(=O)N2c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H17F3N2O3S2/c19-18(20,21)11-4-6-13(7-5-11)23-12(2-1-3-15(23)24)8-9-27-17-22-14(10-28-17)16(25)26/h4-7,10,12H,1-3,8-9H2,(H,25,26)
InChIKeyQKGUENMBXIDHAJ-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.93
Rot. Bonds6

About 2-[2-[6-oxo-1-[4-(trifluoromethyl)phenyl]piperidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[6-oxo-1-[4-(trifluoromethyl)phenyl]piperidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 24767911) has the molecular formula C18H17F3N2O3S2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-[2-[6-oxo-1-[4-(trifluoromethyl)phenyl]piperidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[6-oxo-1-[4-(trifluoromethyl)phenyl]piperidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID24767911
Molecular FormulaC18H17F3N2O3S2
Molecular Weight430.47 g/mol
Exact Mass430.06
IUPAC Name2-[2-[6-oxo-1-[4-(trifluoromethyl)phenyl]piperidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCC2CCCC(=O)N2c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H17F3N2O3S2/c19-18(20,21)11-4-6-13(7-5-11)23-12(2-1-3-15(23)24)8-9-27-17-22-14(10-28-17)16(25)26/h4-7,10,12H,1-3,8-9H2,(H,25,26)
InChIKeyQKGUENMBXIDHAJ-UHFFFAOYSA-N
XLogP4.93
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[6-oxo-1-[4-(trifluoromethyl)phenyl]piperidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-oxo-1-[4-(trifluoromethyl)phenyl]piperidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[6-oxo-1-[4-(trifluoromethyl)phenyl]piperidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 24767911) is 2-[2-[6-oxo-1-[4-(trifluoromethyl)phenyl]piperidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[6-oxo-1-[4-(trifluoromethyl)phenyl]piperidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[6-oxo-1-[4-(trifluoromethyl)phenyl]piperidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(SCCC2CCCC(=O)N2c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[2-[6-oxo-1-[4-(trifluoromethyl)phenyl]piperidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QKGUENMBXIDHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3S2/c19-18(20,21)11-4-6-13(7-5-11)23-12(2-1-3-15(23)24)8-9-27-17-22-14(10-28-17)16(25)26/h4-7,10,12H,1-3,8-9H2,(H,25,26).
What are the key properties of 2-[2-[6-oxo-1-[4-(trifluoromethyl)phenyl]piperidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[6-oxo-1-[4-(trifluoromethyl)phenyl]piperidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 430.47 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-oxo-1-[4-(trifluoromethyl)phenyl]piperidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 24767911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).