butyl 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

C13H15F3N2O4S — CID 167423211

IUPACbutyl 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCCCCOC(=O)c1nc(C(F)(F)F)sc1N1CCOCC1=O
InChIInChI=1S/C13H15F3N2O4S/c1-2-3-5-22-11(20)9-10(18-4-6-21-7-8(18)19)23-12(17-9)13(14,15)16/h2-7H2,1H3
InChIKeyYWBXVJLMYVALQM-UHFFFAOYSA-N
MW352.33 g/mol
LogP2.48
Rot. Bonds5

About butyl 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

butyl 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (PubChem CID 167423211) has the molecular formula C13H15F3N2O4S and a molecular weight of 352.33 g/mol. Its IUPAC name is butyl 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namebutyl 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
PubChem CID167423211
Molecular FormulaC13H15F3N2O4S
Molecular Weight352.33 g/mol
Exact Mass352.07
IUPAC Namebutyl 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCCCCOC(=O)c1nc(C(F)(F)F)sc1N1CCOCC1=O
InChIInChI=1S/C13H15F3N2O4S/c1-2-3-5-22-11(20)9-10(18-4-6-21-7-8(18)19)23-12(17-9)13(14,15)16/h2-7H2,1H3
InChIKeyYWBXVJLMYVALQM-UHFFFAOYSA-N
XLogP2.48
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

US10752598, Example 14
CID 126482862
Methyl 2-bromo-5-morpholinothiazole-4-carboxylate
CID 126482676
US11390631, Example 272
CID 126483334
methyl 5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 89726179
Methyl 5-(3-methylpiperazin-1-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 89726180
methyl 5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 89726366
Methyl 5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 89726368
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
(R)-2-Ethyl-4-(4-methoxycarbonyl-2-trifluoromethyl-thiazol-5-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 121410120
Methyl 5-[3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 121410121
5-(3-Oxo-4-morpholinyl)-2-(trifluoromethyl)-4-thiazolecarboxylic acid
CID 126482418

Frequently Asked Questions

What is the IUPAC name of butyl 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of butyl 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (CID 167423211) is butyl 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for butyl 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for butyl 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is CCCCOC(=O)c1nc(C(F)(F)F)sc1N1CCOCC1=O.
What is the InChIKey of butyl 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is YWBXVJLMYVALQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4S/c1-2-3-5-22-11(20)9-10(18-4-6-21-7-8(18)19)23-12(17-9)13(14,15)16/h2-7H2,1H3.
What are the key properties of butyl 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
butyl 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 352.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 167423211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).