N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-oxopiperazine-1-carboximidamide

C18H31N7O4S — CID 109432617

IUPACN'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCCS(=O)(=O)NCC1CCCCO1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C18H31N7O4S/c1-19-18(20-6-10-30(27,28)22-12-16-5-3-4-9-29-16)24-7-8-25(17(26)14-24)15-11-21-23(2)13-15/h11,13,16,22H,3-10,12,14H2,1-2H3,(H,19,20)
InChIKeyXPHGGDPEXUGDFM-UHFFFAOYSA-N
MW441.56 g/mol
LogP-0.87
Rot. Bonds7

About N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-oxopiperazine-1-carboximidamide

N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-oxopiperazine-1-carboximidamide (PubChem CID 109432617) has the molecular formula C18H31N7O4S and a molecular weight of 441.56 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-oxopiperazine-1-carboximidamide
PubChem CID109432617
Molecular FormulaC18H31N7O4S
Molecular Weight441.56 g/mol
Exact Mass441.22
IUPAC NameN'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCCS(=O)(=O)NCC1CCCCO1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C18H31N7O4S/c1-19-18(20-6-10-30(27,28)22-12-16-5-3-4-9-29-16)24-7-8-25(17(26)14-24)15-11-21-23(2)13-15/h11,13,16,22H,3-10,12,14H2,1-2H3,(H,19,20)
InChIKeyXPHGGDPEXUGDFM-UHFFFAOYSA-N
XLogP-0.87
TPSA121.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-oxopiperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109432725
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 109435774
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433891
N-cyclopentyl-3-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]propanamide
CID 109432847
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide
CID 109432582
N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436026
N-hexyl-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435527
N-cyclohexyl-2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]acetamide
CID 109436435
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
CID 109435905
N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436029

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-oxopiperazine-1-carboximidamide (CID 109432617) is N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-oxopiperazine-1-carboximidamide is C/N=C(\NCCS(=O)(=O)NCC1CCCCO1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-oxopiperazine-1-carboximidamide?
The InChIKey is XPHGGDPEXUGDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O4S/c1-19-18(20-6-10-30(27,28)22-12-16-5-3-4-9-29-16)24-7-8-25(17(26)14-24)15-11-21-23(2)13-15/h11,13,16,22H,3-10,12,14H2,1-2H3,(H,19,20).
What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-oxopiperazine-1-carboximidamide?
N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-oxopiperazine-1-carboximidamide has a molecular weight of 441.56 g/mol, XLogP of -0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109432617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).