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

C21H25N5O3S — CID 111551724

IUPAC2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1ccc(C)cc1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C21H25N5O3S/c1-16-8-10-19(11-9-16)30(27,28)25-13-12-23-21(22-2)24-14-18-15-29-20(26-18)17-6-4-3-5-7-17/h3-11,15,25H,12-14H2,1-2H3,(H2,22,23,24)
InChIKeyMRDQGAMFCWEGDD-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.29
Rot. Bonds8

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

2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111551724) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111551724
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1ccc(C)cc1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C21H25N5O3S/c1-16-8-10-19(11-9-16)30(27,28)25-13-12-23-21(22-2)24-14-18-15-29-20(26-18)17-6-4-3-5-7-17/h3-11,15,25H,12-14H2,1-2H3,(H2,22,23,24)
InChIKeyMRDQGAMFCWEGDD-UHFFFAOYSA-N
XLogP2.29
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.29
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

1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552483
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552480
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111551786
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methylsulfonylethyl)guanidine
CID 111590257
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111590897
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111551811
1-butyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552466
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 111592113
3-methyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111591321
methyl 3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanoate
CID 111551824
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592127
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552518

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111551724) is 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is C/N=C(/NCCNS(=O)(=O)c1ccc(C)cc1)NCc1coc(-c2ccccc2)n1.
What is the InChIKey of 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is MRDQGAMFCWEGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-16-8-10-19(11-9-16)30(27,28)25-13-12-23-21(22-2)24-14-18-15-29-20(26-18)17-6-4-3-5-7-17/h3-11,15,25H,12-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 427.53 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111551724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).