1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[(2-fluorophenyl)methyl]guanidine

C22H32FN5S — CID 111764639

IUPAC1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[(2-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1F)NCC1CCN(Cc2csc(CC)n2)CC1
InChIInChI=1S/C22H32FN5S/c1-3-21-27-19(16-29-21)15-28-11-9-17(10-12-28)13-25-22(24-4-2)26-14-18-7-5-6-8-20(18)23/h5-8,16-17H,3-4,9-15H2,1-2H3,(H2,24,25,26)
InChIKeyGZSZIFQBJSZVER-UHFFFAOYSA-N
MW417.60 g/mol
LogP3.81
Rot. Bonds8

About 1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[(2-fluorophenyl)methyl]guanidine

1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[(2-fluorophenyl)methyl]guanidine (PubChem CID 111764639) has the molecular formula C22H32FN5S and a molecular weight of 417.60 g/mol. Its IUPAC name is 1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[(2-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[(2-fluorophenyl)methyl]guanidine
PubChem CID111764639
Molecular FormulaC22H32FN5S
Molecular Weight417.60 g/mol
Exact Mass417.24
IUPAC Name1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[(2-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1F)NCC1CCN(Cc2csc(CC)n2)CC1
InChIInChI=1S/C22H32FN5S/c1-3-21-27-19(16-29-21)15-28-11-9-17(10-12-28)13-25-22(24-4-2)26-14-18-7-5-6-8-20(18)23/h5-8,16-17H,3-4,9-15H2,1-2H3,(H2,24,25,26)
InChIKeyGZSZIFQBJSZVER-UHFFFAOYSA-N
XLogP3.81
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 53.81
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

1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111766952
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine
CID 111265709
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111766867
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111766947
1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477432
1-ethyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-methoxyethyl)guanidine
CID 111758516
1-ethyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111761528
1-butyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111761336
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine
CID 111783595
tert-butyl 4-[[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111266852
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111759640
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111760267

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[(2-fluorophenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[(2-fluorophenyl)methyl]guanidine (CID 111764639) is 1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[(2-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[(2-fluorophenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[(2-fluorophenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1F)NCC1CCN(Cc2csc(CC)n2)CC1.
What is the InChIKey of 1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[(2-fluorophenyl)methyl]guanidine?
The InChIKey is GZSZIFQBJSZVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN5S/c1-3-21-27-19(16-29-21)15-28-11-9-17(10-12-28)13-25-22(24-4-2)26-14-18-7-5-6-8-20(18)23/h5-8,16-17H,3-4,9-15H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[(2-fluorophenyl)methyl]guanidine?
1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[(2-fluorophenyl)methyl]guanidine has a molecular weight of 417.60 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[(2-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 111764639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).