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

C18H25F3N2O3S — CID 84559344

IUPACethyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCCCC1CCC(C(=O)Nc2nc(C(F)(F)F)c(C(=O)OCC)s2)CC1
InChIInChI=1S/C18H25F3N2O3S/c1-3-5-6-11-7-9-12(10-8-11)15(24)23-17-22-14(18(19,20)21)13(27-17)16(25)26-4-2/h11-12H,3-10H2,1-2H3,(H,22,23,24)
InChIKeyJUVTXUSAPHDBHI-UHFFFAOYSA-N
MW406.47 g/mol
LogP5.27
Rot. Bonds7

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

ethyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 84559344) has the molecular formula C18H25F3N2O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is ethyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID84559344
Molecular FormulaC18H25F3N2O3S
Molecular Weight406.47 g/mol
Exact Mass406.15
IUPAC Nameethyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCCCC1CCC(C(=O)Nc2nc(C(F)(F)F)c(C(=O)OCC)s2)CC1
InChIInChI=1S/C18H25F3N2O3S/c1-3-5-6-11-7-9-12(10-8-11)15(24)23-17-22-14(18(19,20)21)13(27-17)16(25)26-4-2/h11-12H,3-10H2,1-2H3,(H,22,23,24)
InChIKeyJUVTXUSAPHDBHI-UHFFFAOYSA-N
XLogP5.27
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.47
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 84559344) is ethyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCCCC1CCC(C(=O)Nc2nc(C(F)(F)F)c(C(=O)OCC)s2)CC1.
What is the InChIKey of ethyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is JUVTXUSAPHDBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O3S/c1-3-5-6-11-7-9-12(10-8-11)15(24)23-17-22-14(18(19,20)21)13(27-17)16(25)26-4-2/h11-12H,3-10H2,1-2H3,(H,22,23,24).
What are the key properties of ethyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 406.47 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 84559344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).