N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide

C16H28IN7O3S2 — CID 109432582

IUPACN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)N1CCSCC1)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C16H27N7O3S2.HI/c1-17-16(18-3-10-28(25,26)22-6-8-27-9-7-22)21-4-5-23(15(24)13-21)14-11-19-20(2)12-14;/h11-12H,3-10,13H2,1-2H3,(H,17,18);1H
InChIKeySKONRMVLTIFAHS-UHFFFAOYSA-N
MW557.48 g/mol
LogP-0.36
Rot. Bonds5

About N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109432582) has the molecular formula C16H28IN7O3S2 and a molecular weight of 557.48 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109432582
Molecular FormulaC16H28IN7O3S2
Molecular Weight557.48 g/mol
Exact Mass557.07
IUPAC NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)N1CCSCC1)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C16H27N7O3S2.HI/c1-17-16(18-3-10-28(25,26)22-6-8-27-9-7-22)21-4-5-23(15(24)13-21)14-11-19-20(2)12-14;/h11-12H,3-10,13H2,1-2H3,(H,17,18);1H
InChIKeySKONRMVLTIFAHS-UHFFFAOYSA-N
XLogP-0.36
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.48
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(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;hydroiodide
CID 109433356
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-methylthiophen-2-yl)sulfonylamino]ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434308
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-hexyl-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435527
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(3-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide
CID 109435417
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436398
N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434389
3-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide
CID 109433225
2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-propylacetamide;hydroiodide
CID 109433314
3-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109433270

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide (CID 109432582) is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCS(=O)(=O)N1CCSCC1)N1CCN(c2cnn(C)c2)C(=O)C1.I.
What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is SKONRMVLTIFAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O3S2.HI/c1-17-16(18-3-10-28(25,26)22-6-8-27-9-7-22)21-4-5-23(15(24)13-21)14-11-19-20(2)12-14;/h11-12H,3-10,13H2,1-2H3,(H,17,18);1H.
What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 557.48 g/mol, XLogP of -0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109432582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).