ethyl 5-morpholin-4-yl-2-[3-(trifluoromethyl)cyclobutyl]-1,3-thiazole-4-carboxylate

C15H19F3N2O3S — CID 135324456

IUPACethyl 5-morpholin-4-yl-2-[3-(trifluoromethyl)cyclobutyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C2CC(C(F)(F)F)C2)sc1N1CCOCC1
InChIInChI=1S/C15H19F3N2O3S/c1-2-23-14(21)11-13(20-3-5-22-6-4-20)24-12(19-11)9-7-10(8-9)15(16,17)18/h9-10H,2-8H2,1H3
InChIKeyJXXIWFSCKVVPLX-UHFFFAOYSA-N
MW364.39 g/mol
LogP3.21
Rot. Bonds4

About ethyl 5-morpholin-4-yl-2-[3-(trifluoromethyl)cyclobutyl]-1,3-thiazole-4-carboxylate

ethyl 5-morpholin-4-yl-2-[3-(trifluoromethyl)cyclobutyl]-1,3-thiazole-4-carboxylate (PubChem CID 135324456) has the molecular formula C15H19F3N2O3S and a molecular weight of 364.39 g/mol. Its IUPAC name is ethyl 5-morpholin-4-yl-2-[3-(trifluoromethyl)cyclobutyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-morpholin-4-yl-2-[3-(trifluoromethyl)cyclobutyl]-1,3-thiazole-4-carboxylate
PubChem CID135324456
Molecular FormulaC15H19F3N2O3S
Molecular Weight364.39 g/mol
Exact Mass364.11
IUPAC Nameethyl 5-morpholin-4-yl-2-[3-(trifluoromethyl)cyclobutyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C2CC(C(F)(F)F)C2)sc1N1CCOCC1
InChIInChI=1S/C15H19F3N2O3S/c1-2-23-14(21)11-13(20-3-5-22-6-4-20)24-12(19-11)9-7-10(8-9)15(16,17)18/h9-10H,2-8H2,1H3
InChIKeyJXXIWFSCKVVPLX-UHFFFAOYSA-N
XLogP3.21
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US10752598, Example 14
CID 126482862
US11390631, Example 455
CID 126482627
US11390631, Example 272
CID 126483334
Methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 117834216
methyl 5-[(3R)-3-ethylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 117834413
Ethyl 2-(1,1-difluoroethyl)-5-morpholin-4-yl-1,3-thiazole-4-carboxylate
CID 126482668
Ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 134461662
ethyl 5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 140768046
ethyl 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 140768055
(2R)-2-ethyl-4-[4-methoxycarbonyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylic acid
CID 141444256
Ethane;ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 142552761
Methyl 5-piperazin-1-yl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 145121540

Frequently Asked Questions

What is the IUPAC name of ethyl 5-morpholin-4-yl-2-[3-(trifluoromethyl)cyclobutyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-morpholin-4-yl-2-[3-(trifluoromethyl)cyclobutyl]-1,3-thiazole-4-carboxylate (CID 135324456) is ethyl 5-morpholin-4-yl-2-[3-(trifluoromethyl)cyclobutyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-morpholin-4-yl-2-[3-(trifluoromethyl)cyclobutyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-morpholin-4-yl-2-[3-(trifluoromethyl)cyclobutyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C2CC(C(F)(F)F)C2)sc1N1CCOCC1.
What is the InChIKey of ethyl 5-morpholin-4-yl-2-[3-(trifluoromethyl)cyclobutyl]-1,3-thiazole-4-carboxylate?
The InChIKey is JXXIWFSCKVVPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3S/c1-2-23-14(21)11-13(20-3-5-22-6-4-20)24-12(19-11)9-7-10(8-9)15(16,17)18/h9-10H,2-8H2,1H3.
What are the key properties of ethyl 5-morpholin-4-yl-2-[3-(trifluoromethyl)cyclobutyl]-1,3-thiazole-4-carboxylate?
ethyl 5-morpholin-4-yl-2-[3-(trifluoromethyl)cyclobutyl]-1,3-thiazole-4-carboxylate has a molecular weight of 364.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-morpholin-4-yl-2-[3-(trifluoromethyl)cyclobutyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 135324456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).