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

C20H23N5O3S — CID 111551786

IUPAC2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C20H23N5O3S/c1-21-20(23-12-15-8-10-18(11-9-15)29(26,27)22-2)24-13-17-14-28-19(25-17)16-6-4-3-5-7-16/h3-11,14,22H,12-13H2,1-2H3,(H2,21,23,24)
InChIKeyKJRZFAULYUFBIU-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.11
Rot. Bonds7

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

2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111551786) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111551786
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C20H23N5O3S/c1-21-20(23-12-15-8-10-18(11-9-15)29(26,27)22-2)24-13-17-14-28-19(25-17)16-6-4-3-5-7-16/h3-11,14,22H,12-13H2,1-2H3,(H2,21,23,24)
InChIKeyKJRZFAULYUFBIU-UHFFFAOYSA-N
XLogP2.11
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.11
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'}

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Related Compounds

2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111551811
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553678
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111551724
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553876
1-[(4-cyanophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553432
N,N-diethyl-4-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111553741
ethyl 4-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzoate
CID 111552202
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552480
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111980805
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111552054
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111552817

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111551786) is 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is C/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)NCc1coc(-c2ccccc2)n1.
What is the InChIKey of 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is KJRZFAULYUFBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-21-20(23-12-15-8-10-18(11-9-15)29(26,27)22-2)24-13-17-14-28-19(25-17)16-6-4-3-5-7-16/h3-11,14,22H,12-13H2,1-2H3,(H2,21,23,24).
What are the key properties of 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 413.50 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111551786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).