N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide

C15H21IN6OS — CID 109435074

IUPACN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccsc1)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C15H20N6OS.HI/c1-16-15(17-7-12-3-6-23-11-12)20-4-5-21(14(22)10-20)13-8-18-19(2)9-13;/h3,6,8-9,11H,4-5,7,10H2,1-2H3,(H,16,17);1H
InChIKeyHCFKNLPBSCZJPJ-UHFFFAOYSA-N
MW460.35 g/mol
LogP1.52
Rot. Bonds3

About N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109435074) has the molecular formula C15H21IN6OS and a molecular weight of 460.35 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109435074
Molecular FormulaC15H21IN6OS
Molecular Weight460.35 g/mol
Exact Mass460.05
IUPAC NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccsc1)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C15H20N6OS.HI/c1-16-15(17-7-12-3-6-23-11-12)20-4-5-21(14(22)10-20)13-8-18-19(2)9-13;/h3,6,8-9,11H,4-5,7,10H2,1-2H3,(H,16,17);1H
InChIKeyHCFKNLPBSCZJPJ-UHFFFAOYSA-N
XLogP1.52
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 51.52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiophen-3-ylethyl)piperazine-1-carboximidamide
CID 109433733
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109433282
N-ethyl-4-[[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109435096
N-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435454
N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109432590
N'-methyl-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-3-oxopiperazine-1-carboximidamide
CID 109435435
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide
CID 109433829
N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435965
N-[(2-methoxy-4-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109432676
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(6-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109433150
N'-methyl-4-(1-methylpyrazol-4-yl)-N-[(6-methyl-2-pyridinyl)methyl]-3-oxopiperazine-1-carboximidamide
CID 109435545

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide (CID 109435074) is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccsc1)N1CCN(c2cnn(C)c2)C(=O)C1.I.
What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is HCFKNLPBSCZJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6OS.HI/c1-16-15(17-7-12-3-6-23-11-12)20-4-5-21(14(22)10-20)13-8-18-19(2)9-13;/h3,6,8-9,11H,4-5,7,10H2,1-2H3,(H,16,17);1H.
What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 460.35 g/mol, XLogP of 1.52, 3 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)-3-oxo-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109435074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).