4-methyl-8-(2-methylpyrazole-3-carbonyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

C13H18N4O4S — CID 91923787

IUPAC4-methyl-8-(2-methylpyrazole-3-carbonyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCN1C(=O)CS(=O)(=O)C12CCN(C(=O)c1ccnn1C)CC2
InChIInChI=1S/C13H18N4O4S/c1-15-11(18)9-22(20,21)13(15)4-7-17(8-5-13)12(19)10-3-6-14-16(10)2/h3,6H,4-5,7-9H2,1-2H3
InChIKeySYHRDMZNEGKRGE-UHFFFAOYSA-N
MW326.38 g/mol
LogP-0.76
Rot. Bonds1

About 4-methyl-8-(2-methylpyrazole-3-carbonyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

4-methyl-8-(2-methylpyrazole-3-carbonyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 91923787) has the molecular formula C13H18N4O4S and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-methyl-8-(2-methylpyrazole-3-carbonyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-methyl-8-(2-methylpyrazole-3-carbonyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID91923787
Molecular FormulaC13H18N4O4S
Molecular Weight326.38 g/mol
Exact Mass326.10
IUPAC Name4-methyl-8-(2-methylpyrazole-3-carbonyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCN1C(=O)CS(=O)(=O)C12CCN(C(=O)c1ccnn1C)CC2
InChIInChI=1S/C13H18N4O4S/c1-15-11(18)9-22(20,21)13(15)4-7-17(8-5-13)12(19)10-3-6-14-16(10)2/h3,6H,4-5,7-9H2,1-2H3
InChIKeySYHRDMZNEGKRGE-UHFFFAOYSA-N
XLogP-0.76
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-(2-methylpyrazole-3-carbonyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 4-methyl-8-(2-methylpyrazole-3-carbonyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (CID 91923787) is 4-methyl-8-(2-methylpyrazole-3-carbonyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-methyl-8-(2-methylpyrazole-3-carbonyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-methyl-8-(2-methylpyrazole-3-carbonyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is CN1C(=O)CS(=O)(=O)C12CCN(C(=O)c1ccnn1C)CC2.
What is the InChIKey of 4-methyl-8-(2-methylpyrazole-3-carbonyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is SYHRDMZNEGKRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4S/c1-15-11(18)9-22(20,21)13(15)4-7-17(8-5-13)12(19)10-3-6-14-16(10)2/h3,6H,4-5,7-9H2,1-2H3.
What are the key properties of 4-methyl-8-(2-methylpyrazole-3-carbonyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
4-methyl-8-(2-methylpyrazole-3-carbonyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 326.38 g/mol, XLogP of -0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-(2-methylpyrazole-3-carbonyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91923787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).