5-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-3-methyl-1,2-thiazole-4-carbonitrile

C13H17N3O2S2 — CID 128732160

IUPAC5-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(N2CCC3(CCC3)S(=O)(=O)CC2)c1C#N
InChIInChI=1S/C13H17N3O2S2/c1-10-11(9-14)12(19-15-10)16-6-5-13(3-2-4-13)20(17,18)8-7-16/h2-8H2,1H3
InChIKeyGCYXTUYGHBNXKX-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.87
Rot. Bonds1

About 5-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-3-methyl-1,2-thiazole-4-carbonitrile

5-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 128732160) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 5-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID128732160
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name5-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(N2CCC3(CCC3)S(=O)(=O)CC2)c1C#N
InChIInChI=1S/C13H17N3O2S2/c1-10-11(9-14)12(19-15-10)16-6-5-13(3-2-4-13)20(17,18)8-7-16/h2-8H2,1H3
InChIKeyGCYXTUYGHBNXKX-UHFFFAOYSA-N
XLogP1.87
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-3-methyl-1,2-thiazole-4-carbonitrile (CID 128732160) is 5-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-3-methyl-1,2-thiazole-4-carbonitrile is Cc1nsc(N2CCC3(CCC3)S(=O)(=O)CC2)c1C#N.
What is the InChIKey of 5-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is GCYXTUYGHBNXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-10-11(9-14)12(19-15-10)16-6-5-13(3-2-4-13)20(17,18)8-7-16/h2-8H2,1H3.
What are the key properties of 5-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-3-methyl-1,2-thiazole-4-carbonitrile?
5-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 311.43 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 128732160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).