3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine

C20H30N4O3S2 — CID 109457108

IUPAC3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C20H30N4O3S2/c1-6-21-20(24(3)13-17-14-28-19(23-17)15(2)27-4)22-12-11-16-7-9-18(10-8-16)29(5,25)26/h7-10,14-15H,6,11-13H2,1-5H3,(H,21,22)
InChIKeyADMOQCVNSOBSBI-UHFFFAOYSA-N
MW438.62 g/mol
LogP2.89
Rot. Bonds9

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

3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine (PubChem CID 109457108) has the molecular formula C20H30N4O3S2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
PubChem CID109457108
Molecular FormulaC20H30N4O3S2
Molecular Weight438.62 g/mol
Exact Mass438.18
IUPAC Name3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C20H30N4O3S2/c1-6-21-20(24(3)13-17-14-28-19(23-17)15(2)27-4)22-12-11-16-7-9-18(10-8-16)29(5,25)26/h7-10,14-15H,6,11-13H2,1-5H3,(H,21,22)
InChIKeyADMOQCVNSOBSBI-UHFFFAOYSA-N
XLogP2.89
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-propylguanidine
CID 109456260
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 109455226
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 109456253
2-(3-ethoxypropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456876
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide
CID 109455555
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456566
2-(3-anilinopropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456626
2-[2-[cyclopentyl(methyl)amino]ethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109457083
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-(2-methoxy-2-methylpropyl)-1-methylguanidine
CID 109454704
2-[2-(diethylamino)propyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109457195
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[(4-methoxy-3-methylphenyl)methyl]-1-methylguanidine
CID 109455918
3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456844

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The IUPAC name of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine (CID 109457108) is 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine.
What is the SMILES notation for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The canonical SMILES for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine is CCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The InChIKey is ADMOQCVNSOBSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S2/c1-6-21-20(24(3)13-17-14-28-19(23-17)15(2)27-4)22-12-11-16-7-9-18(10-8-16)29(5,25)26/h7-10,14-15H,6,11-13H2,1-5H3,(H,21,22).
What are the key properties of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine has a molecular weight of 438.62 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine is sourced from PubChem (CID 109457108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).