2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

C20H31N5O3S — CID 111585347

IUPAC2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCc1ccccc1CS(=O)(=O)NC(C)C
InChIInChI=1S/C20H31N5O3S/c1-14(2)19-10-18(28-24-19)12-23-20(21-5)22-11-16-8-6-7-9-17(16)13-29(26,27)25-15(3)4/h6-10,14-15,25H,11-13H2,1-5H3,(H2,21,22,23)
InChIKeyUZUIXKBOAUZUOF-UHFFFAOYSA-N
MW421.57 g/mol
LogP2.49
Rot. Bonds9

About 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111585347) has the molecular formula C20H31N5O3S and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111585347
Molecular FormulaC20H31N5O3S
Molecular Weight421.57 g/mol
Exact Mass421.21
IUPAC Name2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCc1ccccc1CS(=O)(=O)NC(C)C
InChIInChI=1S/C20H31N5O3S/c1-14(2)19-10-18(28-24-19)12-23-20(21-5)22-11-16-8-6-7-9-17(16)13-29(26,27)25-15(3)4/h6-10,14-15,25H,11-13H2,1-5H3,(H2,21,22,23)
InChIKeyUZUIXKBOAUZUOF-UHFFFAOYSA-N
XLogP2.49
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 52.49
H-Bond Donors ≤ 53
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-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111674975
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584922
1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151607
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111584937
2-methyl-1-(2-phenylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111342662
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111132029
1-(2-methoxyethyl)-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110940082
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585523
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586522
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111881463
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584690
2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905737

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111585347) is 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is C/N=C(\NCc1cc(C(C)C)no1)NCc1ccccc1CS(=O)(=O)NC(C)C.
What is the InChIKey of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is UZUIXKBOAUZUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3S/c1-14(2)19-10-18(28-24-19)12-23-20(21-5)22-11-16-8-6-7-9-17(16)13-29(26,27)25-15(3)4/h6-10,14-15,25H,11-13H2,1-5H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 421.57 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111585347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).