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

C17H32IN5O4S — CID 109431898

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCCS(=O)(=O)NCC1CCCCO1.I
InChIInChI=1S/C17H31N5O4S.HI/c1-4-18-17(20-12-16-22-13(2)14(3)26-16)19-8-10-27(23,24)21-11-15-7-5-6-9-25-15;/h15,21H,4-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyRTLCZBYDCMJRHC-UHFFFAOYSA-N
MW529.45 g/mol
LogP1.45
Rot. Bonds9

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide (PubChem CID 109431898) has the molecular formula C17H32IN5O4S and a molecular weight of 529.45 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
PubChem CID109431898
Molecular FormulaC17H32IN5O4S
Molecular Weight529.45 g/mol
Exact Mass529.12
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCCS(=O)(=O)NCC1CCCCO1.I
InChIInChI=1S/C17H31N5O4S.HI/c1-4-18-17(20-12-16-22-13(2)14(3)26-16)19-8-10-27(23,24)21-11-15-7-5-6-9-25-15;/h15,21H,4-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyRTLCZBYDCMJRHC-UHFFFAOYSA-N
XLogP1.45
TPSA117.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.45
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138265
1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111827652
1,3-diethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111117769
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 109470738
1-(2-cyclohexylethyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111953360
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111831480
1-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111608931
1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111830786
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine
CID 110051144
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 109431100
1-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111830987
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111828039

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide (CID 109431898) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)NCCS(=O)(=O)NCC1CCCCO1.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide?
The InChIKey is RTLCZBYDCMJRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O4S.HI/c1-4-18-17(20-12-16-22-13(2)14(3)26-16)19-8-10-27(23,24)21-11-15-7-5-6-9-25-15;/h15,21H,4-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide has a molecular weight of 529.45 g/mol, XLogP of 1.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109431898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).