2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methylsulfonylethyl)guanidine

C16H22N4O3S — CID 111590257

IUPAC2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methylsulfonylethyl)guanidine
SMILESC/N=C(\NCCS(C)(=O)=O)NCc1coc(-c2ccc(C)cc2)n1
InChIInChI=1S/C16H22N4O3S/c1-12-4-6-13(7-5-12)15-20-14(11-23-15)10-19-16(17-2)18-8-9-24(3,21)22/h4-7,11H,8-10H2,1-3H3,(H2,17,18,19)
InChIKeyUQAYSULTHCVYKP-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.36
Rot. Bonds6

About 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methylsulfonylethyl)guanidine

2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methylsulfonylethyl)guanidine (PubChem CID 111590257) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methylsulfonylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methylsulfonylethyl)guanidine
PubChem CID111590257
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methylsulfonylethyl)guanidine
SMILESC/N=C(\NCCS(C)(=O)=O)NCc1coc(-c2ccc(C)cc2)n1
InChIInChI=1S/C16H22N4O3S/c1-12-4-6-13(7-5-12)15-20-14(11-23-15)10-19-16(17-2)18-8-9-24(3,21)22/h4-7,11H,8-10H2,1-3H3,(H2,17,18,19)
InChIKeyUQAYSULTHCVYKP-UHFFFAOYSA-N
XLogP1.36
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.36
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

1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592127
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111551724
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590173
1-(3-methoxypropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111591877
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590606
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590926
3-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111591351
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111591021
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111590274
ethyl 4-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]butanoate
CID 111591361
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111591354
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111590897

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methylsulfonylethyl)guanidine?
The IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methylsulfonylethyl)guanidine (CID 111590257) is 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methylsulfonylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methylsulfonylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methylsulfonylethyl)guanidine is C/N=C(\NCCS(C)(=O)=O)NCc1coc(-c2ccc(C)cc2)n1.
What is the InChIKey of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methylsulfonylethyl)guanidine?
The InChIKey is UQAYSULTHCVYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-12-4-6-13(7-5-12)15-20-14(11-23-15)10-19-16(17-2)18-8-9-24(3,21)22/h4-7,11H,8-10H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methylsulfonylethyl)guanidine?
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methylsulfonylethyl)guanidine has a molecular weight of 350.44 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methylsulfonylethyl)guanidine is sourced from PubChem (CID 111590257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).