1-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone

C16H25N3O3S — CID 138017364

IUPAC1-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1CC(=O)N1CCC2(CCC2)S(=O)(=O)CC1
InChIInChI=1S/C16H25N3O3S/c1-12-14(13(2)18(3)17-12)11-15(20)19-8-7-16(5-4-6-16)23(21,22)10-9-19/h4-11H2,1-3H3
InChIKeyIHDTXZVSMAXDKF-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.15
Rot. Bonds2

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

1-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (PubChem CID 138017364) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
PubChem CID138017364
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name1-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1CC(=O)N1CCC2(CCC2)S(=O)(=O)CC1
InChIInChI=1S/C16H25N3O3S/c1-12-14(13(2)18(3)17-12)11-15(20)19-8-7-16(5-4-6-16)23(21,22)10-9-19/h4-11H2,1-3H3
InChIKeyIHDTXZVSMAXDKF-UHFFFAOYSA-N
XLogP1.15
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (CID 138017364) is 1-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is Cc1nn(C)c(C)c1CC(=O)N1CCC2(CCC2)S(=O)(=O)CC1.
What is the InChIKey of 1-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The InChIKey is IHDTXZVSMAXDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-12-14(13(2)18(3)17-12)11-15(20)19-8-7-16(5-4-6-16)23(21,22)10-9-19/h4-11H2,1-3H3.
What are the key properties of 1-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
1-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone has a molecular weight of 339.46 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dioxo-5λ6-thia-8-azaspiro[3.6]decan-8-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 138017364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).