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

C14H24N6OS — CID 109434837

IUPACN'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCC(C)SC)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C14H24N6OS/c1-11(22-4)7-16-14(15-2)19-5-6-20(13(21)10-19)12-8-17-18(3)9-12/h8-9,11H,5-7,10H2,1-4H3,(H,15,16)
InChIKeyVWFKFGXIPCXNKT-UHFFFAOYSA-N
MW324.45 g/mol
LogP0.40
Rot. Bonds4

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

N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109434837) has the molecular formula C14H24N6OS and a molecular weight of 324.45 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide
PubChem CID109434837
Molecular FormulaC14H24N6OS
Molecular Weight324.45 g/mol
Exact Mass324.17
IUPAC NameN'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCC(C)SC)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C14H24N6OS/c1-11(22-4)7-16-14(15-2)19-5-6-20(13(21)10-19)12-8-17-18(3)9-12/h8-9,11H,5-7,10H2,1-4H3,(H,15,16)
InChIKeyVWFKFGXIPCXNKT-UHFFFAOYSA-N
XLogP0.40
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 50.40
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-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434389
N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436457
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N'-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436039
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(3-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide
CID 109435417
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-phenoxypropyl)piperazine-1-carboximidamide
CID 109433763
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109433206
N-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433947
N-[2-(2-methoxyphenyl)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435489
N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109432829
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(3-methyl-2-pyridin-3-ylbutyl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435850

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide (CID 109434837) is N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide is C/N=C(\NCC(C)SC)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is VWFKFGXIPCXNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6OS/c1-11(22-4)7-16-14(15-2)19-5-6-20(13(21)10-19)12-8-17-18(3)9-12/h8-9,11H,5-7,10H2,1-4H3,(H,15,16).
What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide?
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 324.45 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109434837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).