2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine

C20H28N4O2S2 — CID 111351188

IUPAC2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1cccs1)NCc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H28N4O2S2/c1-21-20(22-11-10-18-8-6-14-27-18)23-16-17-7-5-9-19(15-17)28(25,26)24-12-3-2-4-13-24/h5-9,14-15H,2-4,10-13,16H2,1H3,(H2,21,22,23)
InChIKeyULQVBLCEWKQWMR-UHFFFAOYSA-N
MW420.60 g/mol
LogP2.83
Rot. Bonds7

About 2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine

2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111351188) has the molecular formula C20H28N4O2S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111351188
Molecular FormulaC20H28N4O2S2
Molecular Weight420.60 g/mol
Exact Mass420.17
IUPAC Name2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1cccs1)NCc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H28N4O2S2/c1-21-20(22-11-10-18-8-6-14-27-18)23-16-17-7-5-9-19(15-17)28(25,26)24-12-3-2-4-13-24/h5-9,14-15H,2-4,10-13,16H2,1H3,(H2,21,22,23)
InChIKeyULQVBLCEWKQWMR-UHFFFAOYSA-N
XLogP2.83
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 52.83
H-Bond Donors ≤ 52
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

2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351379
1-butyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111151667
1-(2-ethoxyethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111896985
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111845370
1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111891807
2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906539
1-cyclopentyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110991501
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350315
2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111136326
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111775484
2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703701
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine (CID 111351188) is 2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine is C/N=C(\NCCc1cccs1)NCc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is ULQVBLCEWKQWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S2/c1-21-20(22-11-10-18-8-6-14-27-18)23-16-17-7-5-9-19(15-17)28(25,26)24-12-3-2-4-13-24/h5-9,14-15H,2-4,10-13,16H2,1H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 420.60 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111351188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).