2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide

C17H20IN5OS — CID 111525031

IUPAC2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(-c2ccccc2)on1)NCc1ncc(C)s1.I
InChIInChI=1S/C17H19N5OS.HI/c1-12-9-19-16(24-12)11-21-17(18-2)20-10-14-8-15(23-22-14)13-6-4-3-5-7-13;/h3-9H,10-11H2,1-2H3,(H2,18,20,21);1H
InChIKeyNFNXHACHHZBQGZ-UHFFFAOYSA-N
MW469.35 g/mol
LogP3.59
Rot. Bonds5

About 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide

2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111525031) has the molecular formula C17H20IN5OS and a molecular weight of 469.35 g/mol. Its IUPAC name is 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111525031
Molecular FormulaC17H20IN5OS
Molecular Weight469.35 g/mol
Exact Mass469.04
IUPAC Name2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(-c2ccccc2)on1)NCc1ncc(C)s1.I
InChIInChI=1S/C17H19N5OS.HI/c1-12-9-19-16(24-12)11-21-17(18-2)20-10-14-8-15(23-22-14)13-6-4-3-5-7-13;/h3-9H,10-11H2,1-2H3,(H2,18,20,21);1H
InChIKeyNFNXHACHHZBQGZ-UHFFFAOYSA-N
XLogP3.59
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.35
LogP ≤ 53.59
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111226744
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111277052
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111609863
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111518102
1-ethyl-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522316
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111956077
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492533
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111524281
1-(2-ethoxyethyl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111896563
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111609864
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372941
2-methyl-1-(4-methylcyclohexyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111256219

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide (CID 111525031) is 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cc(-c2ccccc2)on1)NCc1ncc(C)s1.I.
What is the InChIKey of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is NFNXHACHHZBQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS.HI/c1-12-9-19-16(24-12)11-21-17(18-2)20-10-14-8-15(23-22-14)13-6-4-3-5-7-13;/h3-9H,10-11H2,1-2H3,(H2,18,20,21);1H.
What are the key properties of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 469.35 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111525031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).