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

C23H23N5OS — CID 111591947

IUPAC2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1coc(-c2ccc(C)cc2)n1)NCc1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H23N5OS/c1-16-8-10-18(11-9-16)22-27-19(14-29-22)12-25-23(24-2)26-13-21-28-20(15-30-21)17-6-4-3-5-7-17/h3-11,14-15H,12-13H2,1-2H3,(H2,24,25,26)
InChIKeyVQPCXYXKXPIFAZ-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.64
Rot. Bonds6

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

2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111591947) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111591947
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1coc(-c2ccc(C)cc2)n1)NCc1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H23N5OS/c1-16-8-10-18(11-9-16)22-27-19(14-29-22)12-25-23(24-2)26-13-21-28-20(15-30-21)17-6-4-3-5-7-17/h3-11,14-15H,12-13H2,1-2H3,(H2,24,25,26)
InChIKeyVQPCXYXKXPIFAZ-UHFFFAOYSA-N
XLogP4.64
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.64
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

2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111552681
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111981202
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-(pyridin-2-ylmethyl)guanidine
CID 111592113
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111552054
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590933
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552518
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111590274
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111551838
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-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111591947) is 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine is C/N=C(/NCc1coc(-c2ccc(C)cc2)n1)NCc1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is VQPCXYXKXPIFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-16-8-10-18(11-9-16)22-27-19(14-29-22)12-25-23(24-2)26-13-21-28-20(15-30-21)17-6-4-3-5-7-17/h3-11,14-15H,12-13H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 417.54 g/mol, XLogP of 4.64, 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-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111591947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).