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

C21H30N4O2S2 — CID 111152564

IUPAC4-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N(C)C)s1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H30N4O2S2/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/h4-10,18H,11-16H2,1-3H3,(H,22,23)
InChIKeyCYVUVMNNNQNZJM-UHFFFAOYSA-N
MW434.63 g/mol
LogP3.03
Rot. Bonds6

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

4-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide (PubChem CID 111152564) has the molecular formula C21H30N4O2S2 and a molecular weight of 434.63 g/mol. Its IUPAC name is 4-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound Name4-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide
PubChem CID111152564
Molecular FormulaC21H30N4O2S2
Molecular Weight434.63 g/mol
Exact Mass434.18
IUPAC Name4-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N(C)C)s1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H30N4O2S2/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/h4-10,18H,11-16H2,1-3H3,(H,22,23)
InChIKeyCYVUVMNNNQNZJM-UHFFFAOYSA-N
XLogP3.03
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 53.03
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'}

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Related Compounds

3-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724439
4-benzylidene-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109414303
N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441757
N'-methyl-3-(phenylmethoxymethyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111527104
N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 119130815
N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109479451
N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119114598
4-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111152730
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909431
4-acetyl-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide
CID 119115897
4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide
CID 111153004
4-benzyl-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperidine-1-carboximidamide
CID 119130170

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide?
The IUPAC name of 4-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide (CID 111152564) is 4-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide.
What is the SMILES notation for 4-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide?
The canonical SMILES for 4-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide is C/N=C(\NCc1ccc(S(=O)(=O)N(C)C)s1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide?
The InChIKey is CYVUVMNNNQNZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S2/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/h4-10,18H,11-16H2,1-3H3,(H,22,23).
What are the key properties of 4-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide?
4-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide has a molecular weight of 434.63 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 111152564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).