N'-methyl-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-3-oxopiperazine-1-carboximidamide

C16H22N6OS — CID 109435435

IUPACN'-methyl-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(C)s1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C16H22N6OS/c1-12-4-5-14(24-12)9-18-16(17-2)21-6-7-22(15(23)11-21)13-8-19-20(3)10-13/h4-5,8,10H,6-7,9,11H2,1-3H3,(H,17,18)
InChIKeyDMFSPDRGAWDQQW-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.21
Rot. Bonds3

About N'-methyl-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-3-oxopiperazine-1-carboximidamide

N'-methyl-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-3-oxopiperazine-1-carboximidamide (PubChem CID 109435435) 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)-N-[(5-methylthiophen-2-yl)methyl]-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-3-oxopiperazine-1-carboximidamide
PubChem CID109435435
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC NameN'-methyl-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(C)s1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C16H22N6OS/c1-12-4-5-14(24-12)9-18-16(17-2)21-6-7-22(15(23)11-21)13-8-19-20(3)10-13/h4-5,8,10H,6-7,9,11H2,1-3H3,(H,17,18)
InChIKeyDMFSPDRGAWDQQW-UHFFFAOYSA-N
XLogP1.21
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.21
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'-methyl-4-(1-methylpyrazol-4-yl)-N-[(6-methyl-2-pyridinyl)methyl]-3-oxopiperazine-1-carboximidamide
CID 109435545
N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434308
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 109435074
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
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)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434389
N-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109432725
N-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435454
N'-methyl-4-(1-methylpyrazol-4-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435874
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433181
2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-propylacetamide
CID 109433315

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-3-oxopiperazine-1-carboximidamide (CID 109435435) is N'-methyl-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-3-oxopiperazine-1-carboximidamide is C/N=C(\NCc1ccc(C)s1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-3-oxopiperazine-1-carboximidamide?
The InChIKey is DMFSPDRGAWDQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-12-4-5-14(24-12)9-18-16(17-2)21-6-7-22(15(23)11-21)13-8-19-20(3)10-13/h4-5,8,10H,6-7,9,11H2,1-3H3,(H,17,18).
What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-3-oxopiperazine-1-carboximidamide?
N'-methyl-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-3-oxopiperazine-1-carboximidamide has a molecular weight of 346.46 g/mol, XLogP of 1.21, 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)-N-[(5-methylthiophen-2-yl)methyl]-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109435435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).