1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine

C18H27N5O3S — CID 109428843

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCc1nc(C)c(C)o1
InChIInChI=1S/C18H27N5O3S/c1-6-19-18(21-12-17-22-13(2)14(3)26-17)20-11-15-7-9-16(10-8-15)27(24,25)23(4)5/h7-10H,6,11-12H2,1-5H3,(H2,19,20,21)
InChIKeyHNFKVUSRRZICNI-UHFFFAOYSA-N
MW393.51 g/mol
LogP1.80
Rot. Bonds7

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine (PubChem CID 109428843) has the molecular formula C18H27N5O3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine
PubChem CID109428843
Molecular FormulaC18H27N5O3S
Molecular Weight393.51 g/mol
Exact Mass393.18
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCc1nc(C)c(C)o1
InChIInChI=1S/C18H27N5O3S/c1-6-19-18(21-12-17-22-13(2)14(3)26-17)20-11-15-7-9-16(10-8-15)27(24,25)23(4)5/h7-10H,6,11-12H2,1-5H3,(H2,19,20,21)
InChIKeyHNFKVUSRRZICNI-UHFFFAOYSA-N
XLogP1.80
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.80
H-Bond Donors ≤ 52
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

4-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873107
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109429918
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 109428683
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109428682
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109431990
2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 110952217
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 109429867
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359949
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109432037
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109431053
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111846753
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine
CID 109428653

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine (CID 109428843) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCc1nc(C)c(C)o1.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine?
The InChIKey is HNFKVUSRRZICNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3S/c1-6-19-18(21-12-17-22-13(2)14(3)26-17)20-11-15-7-9-16(10-8-15)27(24,25)23(4)5/h7-10H,6,11-12H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine has a molecular weight of 393.51 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine is sourced from PubChem (CID 109428843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).