N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide

C20H28N6OS — CID 109434107

IUPACN-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)Sc1ccccc1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H28N6OS/c1-4-21-20(22-12-16(2)28-18-8-6-5-7-9-18)25-10-11-26(19(27)15-25)17-13-23-24(3)14-17/h5-9,13-14,16H,4,10-12,15H2,1-3H3,(H,21,22)
InChIKeyCKSRAAFVJYTVII-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.21
Rot. Bonds6

About N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide

N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide (PubChem CID 109434107) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide
PubChem CID109434107
Molecular FormulaC20H28N6OS
Molecular Weight400.55 g/mol
Exact Mass400.20
IUPAC NameN-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)Sc1ccccc1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H28N6OS/c1-4-21-20(22-12-16(2)28-18-8-6-5-7-9-18)25-10-11-26(19(27)15-25)17-13-23-24(3)14-17/h5-9,13-14,16H,4,10-12,15H2,1-3H3,(H,21,22)
InChIKeyCKSRAAFVJYTVII-UHFFFAOYSA-N
XLogP2.21
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 109434724
N'-(2,2-difluoroethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434098
N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435210
N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435173
N'-(2,2-dicyclopropylethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436578
N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(3-methyl-2-pyridin-3-ylbutyl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434050
N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435707
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435741
N-ethyl-N'-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435138
N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435673
N'-[3-[benzyl(methyl)amino]butyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435130
N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433081

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide (CID 109434107) is N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide is CCN/C(=N\CC(C)Sc1ccccc1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide?
The InChIKey is CKSRAAFVJYTVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6OS/c1-4-21-20(22-12-16(2)28-18-8-6-5-7-9-18)25-10-11-26(19(27)15-25)17-13-23-24(3)14-17/h5-9,13-14,16H,4,10-12,15H2,1-3H3,(H,21,22).
What are the key properties of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide?
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide has a molecular weight of 400.55 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide is sourced from PubChem (CID 109434107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).