1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine

C20H35N5O2S2 — CID 111292285

IUPAC1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)s1)NCC1(N2CCCCC2)CCCCC1
InChIInChI=1S/C20H35N5O2S2/c1-2-22-19(23-15-17-9-10-18(28-17)29(21,26)27)24-16-20(11-5-3-6-12-20)25-13-7-4-8-14-25/h9-10H,2-8,11-16H2,1H3,(H2,21,26,27)(H2,22,23,24)
InChIKeyLIBMWSQFGFNEIM-UHFFFAOYSA-N
MW441.67 g/mol
LogP2.64
Rot. Bonds7

About 1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine

1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine (PubChem CID 111292285) has the molecular formula C20H35N5O2S2 and a molecular weight of 441.67 g/mol. Its IUPAC name is 1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
PubChem CID111292285
Molecular FormulaC20H35N5O2S2
Molecular Weight441.67 g/mol
Exact Mass441.22
IUPAC Name1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)s1)NCC1(N2CCCCC2)CCCCC1
InChIInChI=1S/C20H35N5O2S2/c1-2-22-19(23-15-17-9-10-18(28-17)29(21,26)27)24-16-20(11-5-3-6-12-20)25-13-7-4-8-14-25/h9-10H,2-8,11-16H2,1H3,(H2,21,26,27)(H2,22,23,24)
InChIKeyLIBMWSQFGFNEIM-UHFFFAOYSA-N
XLogP2.64
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.67
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111897471
2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109476854
1-(3-cyclopentylpropyl)-3-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111946791
2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109476853
1-ethyl-3-(2-methylcyclopropyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111962285
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111292655
1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111227506
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292654
1-ethyl-3-pentyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111128601
1-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111149835
1-(3-ethoxypropyl)-3-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111221962
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111954899

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine (CID 111292285) is 1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(S(N)(=O)=O)s1)NCC1(N2CCCCC2)CCCCC1.
What is the InChIKey of 1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The InChIKey is LIBMWSQFGFNEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2S2/c1-2-22-19(23-15-17-9-10-18(28-17)29(21,26)27)24-16-20(11-5-3-6-12-20)25-13-7-4-8-14-25/h9-10H,2-8,11-16H2,1H3,(H2,21,26,27)(H2,22,23,24).
What are the key properties of 1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine has a molecular weight of 441.67 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111292285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).