ethyl 2-(3-cyclohexylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C16H21F3N2O3S — CID 84559448

IUPACethyl 2-(3-cyclohexylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCC2CCCCC2)nc1C(F)(F)F
InChIInChI=1S/C16H21F3N2O3S/c1-2-24-14(23)12-13(16(17,18)19)21-15(25-12)20-11(22)9-8-10-6-4-3-5-7-10/h10H,2-9H2,1H3,(H,20,21,22)
InChIKeyAXKKMMCQISNKKY-UHFFFAOYSA-N
MW378.42 g/mol
LogP4.64
Rot. Bonds6

About ethyl 2-(3-cyclohexylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-(3-cyclohexylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 84559448) has the molecular formula C16H21F3N2O3S and a molecular weight of 378.42 g/mol. Its IUPAC name is ethyl 2-(3-cyclohexylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-cyclohexylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID84559448
Molecular FormulaC16H21F3N2O3S
Molecular Weight378.42 g/mol
Exact Mass378.12
IUPAC Nameethyl 2-(3-cyclohexylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCC2CCCCC2)nc1C(F)(F)F
InChIInChI=1S/C16H21F3N2O3S/c1-2-24-14(23)12-13(16(17,18)19)21-15(25-12)20-11(22)9-8-10-6-4-3-5-7-10/h10H,2-9H2,1H3,(H,20,21,22)
InChIKeyAXKKMMCQISNKKY-UHFFFAOYSA-N
XLogP4.64
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(3-cyclohexylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate 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 ethyl 2-(3-cyclohexylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-cyclohexylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 84559448) is ethyl 2-(3-cyclohexylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-cyclohexylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-cyclohexylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CCC2CCCCC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-(3-cyclohexylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is AXKKMMCQISNKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3S/c1-2-24-14(23)12-13(16(17,18)19)21-15(25-12)20-11(22)9-8-10-6-4-3-5-7-10/h10H,2-9H2,1H3,(H,20,21,22).
What are the key properties of ethyl 2-(3-cyclohexylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-(3-cyclohexylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 378.42 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyclohexylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 84559448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).