1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine

C15H22N4OS — CID 111592897

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1ncc(C(C)(C)C)o1)NCc1cccs1
InChIInChI=1S/C15H22N4OS/c1-15(2,3)12-9-17-13(20-12)10-19-14(16-4)18-8-11-6-5-7-21-11/h5-7,9H,8,10H2,1-4H3,(H2,16,18,19)
InChIKeyGWUAFTNWRYSXLY-UHFFFAOYSA-N
MW306.44 g/mol
LogP2.90
Rot. Bonds4

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111592897) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111592897
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1ncc(C(C)(C)C)o1)NCc1cccs1
InChIInChI=1S/C15H22N4OS/c1-15(2,3)12-9-17-13(20-12)10-19-14(16-4)18-8-11-6-5-7-21-11/h5-7,9H,8,10H2,1-4H3,(H2,16,18,19)
InChIKeyGWUAFTNWRYSXLY-UHFFFAOYSA-N
XLogP2.90
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2,2-diphenylethyl)-2-methylguanidine
CID 111594732
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111593323
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111593373
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 119140590
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111593123
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine
CID 111594426
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111593970
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[3-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine
CID 111593916
2-methyl-1-(1,3-thiazol-2-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine
CID 119131208
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109408120
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111593576
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
CID 111594333

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine (CID 111592897) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine is C/N=C(/NCc1ncc(C(C)(C)C)o1)NCc1cccs1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is GWUAFTNWRYSXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-15(2,3)12-9-17-13(20-12)10-19-14(16-4)18-8-11-6-5-7-21-11/h5-7,9H,8,10H2,1-4H3,(H2,16,18,19).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 306.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111592897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).