1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[2-(thiophen-2-ylsulfonylamino)ethyl]guanidine

C21H31N5O2S2 — CID 109459008

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[2-(thiophen-2-ylsulfonylamino)ethyl]guanidine
SMILESC/N=C(\NCCNS(=O)(=O)c1cccs1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C21H31N5O2S2/c1-17-15-19(10-13-26(17)16-18-7-4-3-5-8-18)25-21(22-2)23-11-12-24-30(27,28)20-9-6-14-29-20/h3-9,14,17,19,24H,10-13,15-16H2,1-2H3,(H2,22,23,25)
InChIKeyODRAMOCCPXJDBE-UHFFFAOYSA-N
MW449.65 g/mol
LogP2.24
Rot. Bonds8

About 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[2-(thiophen-2-ylsulfonylamino)ethyl]guanidine

1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[2-(thiophen-2-ylsulfonylamino)ethyl]guanidine (PubChem CID 109459008) has the molecular formula C21H31N5O2S2 and a molecular weight of 449.65 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[2-(thiophen-2-ylsulfonylamino)ethyl]guanidine.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[2-(thiophen-2-ylsulfonylamino)ethyl]guanidine
PubChem CID109459008
Molecular FormulaC21H31N5O2S2
Molecular Weight449.65 g/mol
Exact Mass449.19
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[2-(thiophen-2-ylsulfonylamino)ethyl]guanidine
SMILESC/N=C(\NCCNS(=O)(=O)c1cccs1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C21H31N5O2S2/c1-17-15-19(10-13-26(17)16-18-7-4-3-5-8-18)25-21(22-2)23-11-12-24-30(27,28)20-9-6-14-29-20/h3-9,14,17,19,24H,10-13,15-16H2,1-2H3,(H2,22,23,25)
InChIKeyODRAMOCCPXJDBE-UHFFFAOYSA-N
XLogP2.24
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.65
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[2-(thiophen-2-ylsulfonylamino)ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
CID 109458044
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109458585
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109457925
1-(1-benzyl-2-methylpiperidin-4-yl)-3-butyl-2-methylguanidine;hydroiodide
CID 109458327
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine
CID 109458598
methyl 4-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 109458264
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine
CID 109458466
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 109457937
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109457729
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine
CID 109458214
N-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109457221
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109459331

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[2-(thiophen-2-ylsulfonylamino)ethyl]guanidine?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[2-(thiophen-2-ylsulfonylamino)ethyl]guanidine (CID 109459008) is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[2-(thiophen-2-ylsulfonylamino)ethyl]guanidine.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[2-(thiophen-2-ylsulfonylamino)ethyl]guanidine?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[2-(thiophen-2-ylsulfonylamino)ethyl]guanidine is C/N=C(\NCCNS(=O)(=O)c1cccs1)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[2-(thiophen-2-ylsulfonylamino)ethyl]guanidine?
The InChIKey is ODRAMOCCPXJDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S2/c1-17-15-19(10-13-26(17)16-18-7-4-3-5-8-18)25-21(22-2)23-11-12-24-30(27,28)20-9-6-14-29-20/h3-9,14,17,19,24H,10-13,15-16H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[2-(thiophen-2-ylsulfonylamino)ethyl]guanidine?
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[2-(thiophen-2-ylsulfonylamino)ethyl]guanidine has a molecular weight of 449.65 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[2-(thiophen-2-ylsulfonylamino)ethyl]guanidine is sourced from PubChem (CID 109459008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).