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

C22H25F3N2O3S — CID 55776292

IUPACethyl 2-[benzyl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)C2CCCC(C(F)(F)F)C2)nc1C
InChIInChI=1S/C22H25F3N2O3S/c1-3-30-20(29)18-14(2)26-21(31-18)27(13-15-8-5-4-6-9-15)19(28)16-10-7-11-17(12-16)22(23,24)25/h4-6,8-9,16-17H,3,7,10-13H2,1-2H3
InChIKeyAJDMSOGEUXYTHT-UHFFFAOYSA-N
MW454.51 g/mol
LogP5.53
Rot. Bonds6

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

ethyl 2-[benzyl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55776292) has the molecular formula C22H25F3N2O3S and a molecular weight of 454.51 g/mol. Its IUPAC name is ethyl 2-[benzyl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55776292
Molecular FormulaC22H25F3N2O3S
Molecular Weight454.51 g/mol
Exact Mass454.15
IUPAC Nameethyl 2-[benzyl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)C2CCCC(C(F)(F)F)C2)nc1C
InChIInChI=1S/C22H25F3N2O3S/c1-3-30-20(29)18-14(2)26-21(31-18)27(13-15-8-5-4-6-9-15)19(28)16-10-7-11-17(12-16)22(23,24)25/h4-6,8-9,16-17H,3,7,10-13H2,1-2H3
InChIKeyAJDMSOGEUXYTHT-UHFFFAOYSA-N
XLogP5.53
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[benzyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 39963842
ethyl 2-[benzyl-[2-(trifluoromethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55668327
ethyl 2-[benzyl-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 31168714
ethyl 2-[benzyl-[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 31168711
ethyl 2-[benzyl-(5-methylpyrazine-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 51484701
ethyl 2-[benzyl-[2-(2-fluorobenzoyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2511357
ethyl 2-[benzyl-[2-(2,6-difluorobenzoyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16523299
ethyl 2-[benzyl-[3-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55493868
ethyl 2-[benzyl(2-phenylsulfanylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478595
ethyl 2-[benzyl-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2368566
ethyl 2-[benzyl-[2-(2-phenoxyethoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55758558
ethyl 2-[benzyl-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55544007

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[benzyl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 55776292) is ethyl 2-[benzyl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[benzyl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[benzyl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)C2CCCC(C(F)(F)F)C2)nc1C.
What is the InChIKey of ethyl 2-[benzyl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is AJDMSOGEUXYTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O3S/c1-3-30-20(29)18-14(2)26-21(31-18)27(13-15-8-5-4-6-9-15)19(28)16-10-7-11-17(12-16)22(23,24)25/h4-6,8-9,16-17H,3,7,10-13H2,1-2H3.
What are the key properties of ethyl 2-[benzyl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[benzyl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 454.51 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55776292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).