4-(1,3-thiazol-2-ylmethyl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione

C13H15N3O3S — CID 115947293

IUPAC4-(1,3-thiazol-2-ylmethyl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione
SMILESO=C1NC(=O)C2(CCCCC2)C(=O)N1Cc1nccs1
InChIInChI=1S/C13H15N3O3S/c17-10-13(4-2-1-3-5-13)11(18)16(12(19)15-10)8-9-14-6-7-20-9/h6-7H,1-5,8H2,(H,15,17,19)
InChIKeyKXYGTSMBKHMHDE-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.67
Rot. Bonds2

About 4-(1,3-thiazol-2-ylmethyl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione

4-(1,3-thiazol-2-ylmethyl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione (PubChem CID 115947293) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-ylmethyl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione.

Molecular Properties

Compound Name4-(1,3-thiazol-2-ylmethyl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione
PubChem CID115947293
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name4-(1,3-thiazol-2-ylmethyl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione
SMILESO=C1NC(=O)C2(CCCCC2)C(=O)N1Cc1nccs1
InChIInChI=1S/C13H15N3O3S/c17-10-13(4-2-1-3-5-13)11(18)16(12(19)15-10)8-9-14-6-7-20-9/h6-7H,1-5,8H2,(H,15,17,19)
InChIKeyKXYGTSMBKHMHDE-UHFFFAOYSA-N
XLogP1.67
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-2-ylmethyl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione?
The IUPAC name of 4-(1,3-thiazol-2-ylmethyl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione (CID 115947293) is 4-(1,3-thiazol-2-ylmethyl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione.
What is the SMILES notation for 4-(1,3-thiazol-2-ylmethyl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione?
The canonical SMILES for 4-(1,3-thiazol-2-ylmethyl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione is O=C1NC(=O)C2(CCCCC2)C(=O)N1Cc1nccs1.
What is the InChIKey of 4-(1,3-thiazol-2-ylmethyl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione?
The InChIKey is KXYGTSMBKHMHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c17-10-13(4-2-1-3-5-13)11(18)16(12(19)15-10)8-9-14-6-7-20-9/h6-7H,1-5,8H2,(H,15,17,19).
What are the key properties of 4-(1,3-thiazol-2-ylmethyl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione?
4-(1,3-thiazol-2-ylmethyl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione has a molecular weight of 293.35 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-2-ylmethyl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione is sourced from PubChem (CID 115947293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).