5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-piperidin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

C18H25F3N4O4S — CID 154903046

IUPAC5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-piperidin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
SMILESCCC1(C2CCNCC2)NC(=O)N(CCc2scnc2C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2S.C2HF3O2/c1-3-16(12-4-7-17-8-5-12)14(21)20(15(22)19-16)9-6-13-11(2)18-10-23-13;3-2(4,5)1(6)7/h10,12,17H,3-9H2,1-2H3,(H,19,22);(H,6,7)
InChIKeyJJPRSMAUXISGCP-UHFFFAOYSA-N
MW450.48 g/mol
LogP2.33
Rot. Bonds5

About 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-piperidin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-piperidin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 154903046) has the molecular formula C18H25F3N4O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-piperidin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-piperidin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
PubChem CID154903046
Molecular FormulaC18H25F3N4O4S
Molecular Weight450.48 g/mol
Exact Mass450.15
IUPAC Name5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-piperidin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
SMILESCCC1(C2CCNCC2)NC(=O)N(CCc2scnc2C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2S.C2HF3O2/c1-3-16(12-4-7-17-8-5-12)14(21)20(15(22)19-16)9-6-13-11(2)18-10-23-13;3-2(4,5)1(6)7/h10,12,17H,3-9H2,1-2H3,(H,19,22);(H,6,7)
InChIKeyJJPRSMAUXISGCP-UHFFFAOYSA-N
XLogP2.33
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-piperidin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-piperidin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 154903046) is 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-piperidin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-piperidin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-piperidin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is CCC1(C2CCNCC2)NC(=O)N(CCc2scnc2C)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-piperidin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is JJPRSMAUXISGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S.C2HF3O2/c1-3-16(12-4-7-17-8-5-12)14(21)20(15(22)19-16)9-6-13-11(2)18-10-23-13;3-2(4,5)1(6)7/h10,12,17H,3-9H2,1-2H3,(H,19,22);(H,6,7).
What are the key properties of 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-piperidin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-piperidin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 450.48 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-piperidin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154903046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).