6-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

C13H17N3O2S — CID 75517293

IUPAC6-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESCC(C)(C)c1csc(CN2C(=O)NC3(CC3)C2=O)n1
InChIInChI=1S/C13H17N3O2S/c1-12(2,3)8-7-19-9(14-8)6-16-10(17)13(4-5-13)15-11(16)18/h7H,4-6H2,1-3H3,(H,15,18)
InChIKeyCFOGTQXOCWUQMT-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.03
Rot. Bonds2

About 6-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

6-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 75517293) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 6-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

Compound Name6-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
PubChem CID75517293
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name6-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESCC(C)(C)c1csc(CN2C(=O)NC3(CC3)C2=O)n1
InChIInChI=1S/C13H17N3O2S/c1-12(2,3)8-7-19-9(14-8)6-16-10(17)13(4-5-13)15-11(16)18/h7H,4-6H2,1-3H3,(H,15,18)
InChIKeyCFOGTQXOCWUQMT-UHFFFAOYSA-N
XLogP2.03
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The IUPAC name of 6-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 75517293) is 6-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.
What is the SMILES notation for 6-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The canonical SMILES for 6-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is CC(C)(C)c1csc(CN2C(=O)NC3(CC3)C2=O)n1.
What is the InChIKey of 6-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The InChIKey is CFOGTQXOCWUQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-12(2,3)8-7-19-9(14-8)6-16-10(17)13(4-5-13)15-11(16)18/h7H,4-6H2,1-3H3,(H,15,18).
What are the key properties of 6-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
6-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 279.36 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 75517293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).