1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine

C22H32N4OS — CID 111532025

IUPAC1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESCCc1cnc(CCN/C(=N\C)NCC2(c3ccccc3C)CCOCC2)s1
InChIInChI=1S/C22H32N4OS/c1-4-18-15-25-20(28-18)9-12-24-21(23-3)26-16-22(10-13-27-14-11-22)19-8-6-5-7-17(19)2/h5-8,15H,4,9-14,16H2,1-3H3,(H2,23,24,26)
InChIKeyYSGHCEYXGDIVBX-UHFFFAOYSA-N
MW400.59 g/mol
LogP3.47
Rot. Bonds7

About 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (PubChem CID 111532025) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
PubChem CID111532025
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESCCc1cnc(CCN/C(=N\C)NCC2(c3ccccc3C)CCOCC2)s1
InChIInChI=1S/C22H32N4OS/c1-4-18-15-25-20(28-18)9-12-24-21(23-3)26-16-22(10-13-27-14-11-22)19-8-6-5-7-17(19)2/h5-8,15H,4,9-14,16H2,1-3H3,(H2,23,24,26)
InChIKeyYSGHCEYXGDIVBX-UHFFFAOYSA-N
XLogP3.47
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 53.47
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-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111534641
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111532125
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide
CID 111228344
1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111944804
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
CID 111533108
2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111360435
1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110964548
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627811
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111410658
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111531583
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111000615
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980033

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (CID 111532025) is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is CCc1cnc(CCN/C(=N\C)NCC2(c3ccccc3C)CCOCC2)s1.
What is the InChIKey of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The InChIKey is YSGHCEYXGDIVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-4-18-15-25-20(28-18)9-12-24-21(23-3)26-16-22(10-13-27-14-11-22)19-8-6-5-7-17(19)2/h5-8,15H,4,9-14,16H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine has a molecular weight of 400.59 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111532025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).