4-benzylidene-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide

C21H29IN4O2S2 — CID 109414303

IUPAC4-benzylidene-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N(C)C)s1)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C21H28N4O2S2.HI/c1-22-21(23-16-19-9-10-20(28-19)29(26,27)24(2)3)25-13-11-18(12-14-25)15-17-7-5-4-6-8-17;/h4-10,15H,11-14,16H2,1-3H3,(H,22,23);1H
InChIKeyLRTXYFQXAQPJOX-UHFFFAOYSA-N
MW560.53 g/mol
LogP3.87
Rot. Bonds5

About 4-benzylidene-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide

4-benzylidene-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 109414303) has the molecular formula C21H29IN4O2S2 and a molecular weight of 560.53 g/mol. Its IUPAC name is 4-benzylidene-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-benzylidene-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID109414303
Molecular FormulaC21H29IN4O2S2
Molecular Weight560.53 g/mol
Exact Mass560.08
IUPAC Name4-benzylidene-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N(C)C)s1)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C21H28N4O2S2.HI/c1-22-21(23-16-19-9-10-20(28-19)29(26,27)24(2)3)25-13-11-18(12-14-25)15-17-7-5-4-6-8-17;/h4-10,15H,11-14,16H2,1-3H3,(H,22,23);1H
InChIKeyLRTXYFQXAQPJOX-UHFFFAOYSA-N
XLogP3.87
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide
CID 111152564
3-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724439
4-benzylidene-N-(2-ethylsulfonylethyl)-N'-methylpiperidine-1-carboximidamide
CID 109414255
4-benzylidene-N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboximidamide;hydroiodide
CID 109415055
N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441757
4-benzylidene-N-(furan-2-ylmethyl)-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109414514
N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119114598
N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109479451
4-benzylidene-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109414242
2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide
CID 109414496
N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 119130815
4-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109414541

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-benzylidene-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide (CID 109414303) is 4-benzylidene-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-benzylidene-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-benzylidene-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(S(=O)(=O)N(C)C)s1)N1CCC(=Cc2ccccc2)CC1.I.
What is the InChIKey of 4-benzylidene-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is LRTXYFQXAQPJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S2.HI/c1-22-21(23-16-19-9-10-20(28-19)29(26,27)24(2)3)25-13-11-18(12-14-25)15-17-7-5-4-6-8-17;/h4-10,15H,11-14,16H2,1-3H3,(H,22,23);1H.
What are the key properties of 4-benzylidene-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
4-benzylidene-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 560.53 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109414303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).