1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C18H28IN5O3S — CID 109428682

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C18H27N5O3S.HI/c1-5-20-18(22-11-17-23-13(2)14(3)26-17)21-10-15-6-8-16(9-7-15)12-27(24,25)19-4;/h6-9,19H,5,10-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyUGLNQUDQCCAOKR-UHFFFAOYSA-N
MW521.43 g/mol
LogP2.21
Rot. Bonds8

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109428682) has the molecular formula C18H28IN5O3S and a molecular weight of 521.43 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID109428682
Molecular FormulaC18H28IN5O3S
Molecular Weight521.43 g/mol
Exact Mass521.10
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C18H27N5O3S.HI/c1-5-20-18(22-11-17-23-13(2)14(3)26-17)21-10-15-6-8-16(9-7-15)12-27(24,25)19-4;/h6-9,19H,5,10-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyUGLNQUDQCCAOKR-UHFFFAOYSA-N
XLogP2.21
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.43
LogP ≤ 52.21
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 109428683
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]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine
CID 109428843
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109429918
4-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873107
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109431990
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide
CID 109429968
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
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 109429867
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109430990
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109432037

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 109428682) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)NCc1nc(C)c(C)o1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is UGLNQUDQCCAOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3S.HI/c1-5-20-18(22-11-17-23-13(2)14(3)26-17)21-10-15-6-8-16(9-7-15)12-27(24,25)19-4;/h6-9,19H,5,10-12H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 521.43 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 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]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109428682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).