5-thiophen-2-yl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4,6-diazaspiro[2.4]heptan-7-one

C13H15F3N2O2S — CID 83264204

IUPAC5-thiophen-2-yl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4,6-diazaspiro[2.4]heptan-7-one
SMILESO=C1N(CCOCC(F)(F)F)C(c2cccs2)NC12CC2
InChIInChI=1S/C13H15F3N2O2S/c14-13(15,16)8-20-6-5-18-10(9-2-1-7-21-9)17-12(3-4-12)11(18)19/h1-2,7,10,17H,3-6,8H2
InChIKeyIQHIEEUFFJCIIZ-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.29
Rot. Bonds5

About 5-thiophen-2-yl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4,6-diazaspiro[2.4]heptan-7-one

5-thiophen-2-yl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4,6-diazaspiro[2.4]heptan-7-one (PubChem CID 83264204) has the molecular formula C13H15F3N2O2S and a molecular weight of 320.34 g/mol. Its IUPAC name is 5-thiophen-2-yl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4,6-diazaspiro[2.4]heptan-7-one.

Molecular Properties

Compound Name5-thiophen-2-yl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4,6-diazaspiro[2.4]heptan-7-one
PubChem CID83264204
Molecular FormulaC13H15F3N2O2S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Name5-thiophen-2-yl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4,6-diazaspiro[2.4]heptan-7-one
SMILESO=C1N(CCOCC(F)(F)F)C(c2cccs2)NC12CC2
InChIInChI=1S/C13H15F3N2O2S/c14-13(15,16)8-20-6-5-18-10(9-2-1-7-21-9)17-12(3-4-12)11(18)19/h1-2,7,10,17H,3-6,8H2
InChIKeyIQHIEEUFFJCIIZ-UHFFFAOYSA-N
XLogP2.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(thiolan-2-ylmethyl)-5-thiophen-2-yl-4,6-diazaspiro[2.4]heptan-7-one
CID 83270276
6-[2-(dimethylamino)propyl]-5-thiophen-2-yl-4,6-diazaspiro[2.4]heptan-7-one
CID 83249157
6-[(2-methylcyclohexyl)methyl]-5-thiophen-2-yl-4,6-diazaspiro[2.4]heptan-7-one
CID 83247835
5-(4-fluorophenyl)-6-(2-methoxyethyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83243144
6-(3-methylbutan-2-yl)-5-thiophen-2-yl-4,6-diazaspiro[2.4]heptan-7-one
CID 83250421
6-[1-(dimethylamino)propan-2-yl]-5-thiophen-2-yl-4,6-diazaspiro[2.4]heptan-7-one
CID 83260615
6-(2-ethoxyethyl)-5-(3-fluorophenyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83237493
2-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazolidin-4-one
CID 83264982
5-(3-fluorophenyl)-6-(2-methoxyethyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83250897
6-(2-ethoxyethyl)-5-(2-methylphenyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83237372
6-(1-cyclopropylbutan-2-yl)-5-thiophen-2-yl-4,6-diazaspiro[2.4]heptan-7-one
CID 83264663
6-[1-(diethylamino)propan-2-yl]-5-thiophen-2-yl-4,6-diazaspiro[2.4]heptan-7-one
CID 83252441

Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4,6-diazaspiro[2.4]heptan-7-one?
The IUPAC name of 5-thiophen-2-yl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4,6-diazaspiro[2.4]heptan-7-one (CID 83264204) is 5-thiophen-2-yl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4,6-diazaspiro[2.4]heptan-7-one.
What is the SMILES notation for 5-thiophen-2-yl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4,6-diazaspiro[2.4]heptan-7-one?
The canonical SMILES for 5-thiophen-2-yl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4,6-diazaspiro[2.4]heptan-7-one is O=C1N(CCOCC(F)(F)F)C(c2cccs2)NC12CC2.
What is the InChIKey of 5-thiophen-2-yl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4,6-diazaspiro[2.4]heptan-7-one?
The InChIKey is IQHIEEUFFJCIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2S/c14-13(15,16)8-20-6-5-18-10(9-2-1-7-21-9)17-12(3-4-12)11(18)19/h1-2,7,10,17H,3-6,8H2.
What are the key properties of 5-thiophen-2-yl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4,6-diazaspiro[2.4]heptan-7-one?
5-thiophen-2-yl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4,6-diazaspiro[2.4]heptan-7-one has a molecular weight of 320.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-6-[2-(2,2,2-trifluoroethoxy)ethyl]-4,6-diazaspiro[2.4]heptan-7-one is sourced from PubChem (CID 83264204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).