N-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C14H24N6O3S — CID 109432725

IUPACN-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCS(=O)(=O)CCN/C(=N\C)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C14H24N6O3S/c1-4-24(22,23)8-5-16-14(15-2)19-6-7-20(13(21)11-19)12-9-17-18(3)10-12/h9-10H,4-8,11H2,1-3H3,(H,15,16)
InChIKeyXGFYQYZALBOZCW-UHFFFAOYSA-N
MW356.45 g/mol
LogP-0.92
Rot. Bonds5

About N-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109432725) has the molecular formula C14H24N6O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109432725
Molecular FormulaC14H24N6O3S
Molecular Weight356.45 g/mol
Exact Mass356.16
IUPAC NameN-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCS(=O)(=O)CCN/C(=N\C)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C14H24N6O3S/c1-4-24(22,23)8-5-16-14(15-2)19-6-7-20(13(21)11-19)12-9-17-18(3)10-12/h9-10H,4-8,11H2,1-3H3,(H,15,16)
InChIKeyXGFYQYZALBOZCW-UHFFFAOYSA-N
XLogP-0.92
TPSA99.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N-hexyl-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435527
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide
CID 109432582
3-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide
CID 109433225
N-[3-(dipropylamino)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433229
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(3-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide
CID 109435417
2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-propylacetamide
CID 109433315
N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434389
2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-propylacetamide;hydroiodide
CID 109433314
N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436461
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
CID 109435905

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109432725) is N-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCS(=O)(=O)CCN/C(=N\C)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is XGFYQYZALBOZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O3S/c1-4-24(22,23)8-5-16-14(15-2)19-6-7-20(13(21)11-19)12-9-17-18(3)10-12/h9-10H,4-8,11H2,1-3H3,(H,15,16).
What are the key properties of N-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 356.45 g/mol, XLogP of -0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109432725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).