N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiophen-3-ylethyl)piperazine-1-carboximidamide

C16H22N6OS — CID 109433733

IUPACN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiophen-3-ylethyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1ccsc1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C16H22N6OS/c1-17-16(18-5-3-13-4-8-24-12-13)21-6-7-22(15(23)11-21)14-9-19-20(2)10-14/h4,8-10,12H,3,5-7,11H2,1-2H3,(H,17,18)
InChIKeyYSPXSWYBQHYTOZ-UHFFFAOYSA-N
MW346.46 g/mol
LogP0.95
Rot. Bonds4

About N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiophen-3-ylethyl)piperazine-1-carboximidamide

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiophen-3-ylethyl)piperazine-1-carboximidamide (PubChem CID 109433733) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiophen-3-ylethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiophen-3-ylethyl)piperazine-1-carboximidamide
PubChem CID109433733
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiophen-3-ylethyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1ccsc1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C16H22N6OS/c1-17-16(18-5-3-13-4-8-24-12-13)21-6-7-22(15(23)11-21)14-9-19-20(2)10-14/h4,8-10,12H,3,5-7,11H2,1-2H3,(H,17,18)
InChIKeyYSPXSWYBQHYTOZ-UHFFFAOYSA-N
XLogP0.95
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 50.95
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'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 109435074
N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433935
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-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 109434417
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433329
N-[2-(4-butoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434025
N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109433328
N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436326
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-naphthalen-1-ylethyl)-3-oxopiperazine-1-carboximidamide
CID 109433415
N-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109432725
N-hexyl-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435527

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiophen-3-ylethyl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiophen-3-ylethyl)piperazine-1-carboximidamide (CID 109433733) is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiophen-3-ylethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiophen-3-ylethyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiophen-3-ylethyl)piperazine-1-carboximidamide is C/N=C(\NCCc1ccsc1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiophen-3-ylethyl)piperazine-1-carboximidamide?
The InChIKey is YSPXSWYBQHYTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-17-16(18-5-3-13-4-8-24-12-13)21-6-7-22(15(23)11-21)14-9-19-20(2)10-14/h4,8-10,12H,3,5-7,11H2,1-2H3,(H,17,18).
What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiophen-3-ylethyl)piperazine-1-carboximidamide?
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiophen-3-ylethyl)piperazine-1-carboximidamide has a molecular weight of 346.46 g/mol, XLogP of 0.95, 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)-3-oxo-N-(2-thiophen-3-ylethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 109433733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).