3-methyl-8-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C13H15F3N4O2S — CID 146140529

IUPAC3-methyl-8-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1C(=O)NC2(CCN(Cc3csc(C(F)(F)F)n3)CC2)C1=O
InChIInChI=1S/C13H15F3N4O2S/c1-19-10(21)12(18-11(19)22)2-4-20(5-3-12)6-8-7-23-9(17-8)13(14,15)16/h7H,2-6H2,1H3,(H,18,22)
InChIKeyVDRBEKBHSXJXLO-UHFFFAOYSA-N
MW348.35 g/mol
LogP1.68
Rot. Bonds2

About 3-methyl-8-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-methyl-8-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 146140529) has the molecular formula C13H15F3N4O2S and a molecular weight of 348.35 g/mol. Its IUPAC name is 3-methyl-8-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-methyl-8-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID146140529
Molecular FormulaC13H15F3N4O2S
Molecular Weight348.35 g/mol
Exact Mass348.09
IUPAC Name3-methyl-8-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1C(=O)NC2(CCN(Cc3csc(C(F)(F)F)n3)CC2)C1=O
InChIInChI=1S/C13H15F3N4O2S/c1-19-10(21)12(18-11(19)22)2-4-20(5-3-12)6-8-7-23-9(17-8)13(14,15)16/h7H,2-6H2,1H3,(H,18,22)
InChIKeyVDRBEKBHSXJXLO-UHFFFAOYSA-N
XLogP1.68
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-methyl-8-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 146140529) is 3-methyl-8-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-methyl-8-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-methyl-8-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CN1C(=O)NC2(CCN(Cc3csc(C(F)(F)F)n3)CC2)C1=O.
What is the InChIKey of 3-methyl-8-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is VDRBEKBHSXJXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O2S/c1-19-10(21)12(18-11(19)22)2-4-20(5-3-12)6-8-7-23-9(17-8)13(14,15)16/h7H,2-6H2,1H3,(H,18,22).
What are the key properties of 3-methyl-8-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-methyl-8-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 348.35 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 146140529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).