1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

C16H23N5O3S — CID 111552480

IUPAC1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCS(=O)(=O)NCCN/C(=N\C)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C16H23N5O3S/c1-3-25(22,23)20-10-9-18-16(17-2)19-11-14-12-24-15(21-14)13-7-5-4-6-8-13/h4-8,12,20H,3,9-11H2,1-2H3,(H2,17,18,19)
InChIKeyJIOFARVRTJJXJT-UHFFFAOYSA-N
MW365.46 g/mol
LogP0.95
Rot. Bonds8

About 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111552480) has the molecular formula C16H23N5O3S and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111552480
Molecular FormulaC16H23N5O3S
Molecular Weight365.46 g/mol
Exact Mass365.15
IUPAC Name1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCS(=O)(=O)NCCN/C(=N\C)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C16H23N5O3S/c1-3-25(22,23)20-10-9-18-16(17-2)19-11-14-12-24-15(21-14)13-7-5-4-6-8-13/h4-8,12,20H,3,9-11H2,1-2H3,(H2,17,18,19)
InChIKeyJIOFARVRTJJXJT-UHFFFAOYSA-N
XLogP0.95
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111551724
1-butyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552466
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552483
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
methyl 3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanoate
CID 111551824
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553064
1-[3-(diethylamino)propyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551809
1-[3-(dipropylamino)propyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553835
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111552389
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552118
2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552187
1-(3-methoxypropyl)-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552788

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111552480) is 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is CCS(=O)(=O)NCCN/C(=N\C)NCc1coc(-c2ccccc2)n1.
What is the InChIKey of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is JIOFARVRTJJXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3S/c1-3-25(22,23)20-10-9-18-16(17-2)19-11-14-12-24-15(21-14)13-7-5-4-6-8-13/h4-8,12,20H,3,9-11H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 365.46 g/mol, XLogP of 0.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111552480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).