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

C20H23N5O3S — CID 111552024

IUPAC1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C20H23N5O3S/c1-2-22-20(23-12-15-8-10-18(11-9-15)29(21,26)27)24-13-17-14-28-19(25-17)16-6-4-3-5-7-16/h3-11,14H,2,12-13H2,1H3,(H2,21,26,27)(H2,22,23,24)
InChIKeyQBYHAHWMTFMMJY-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.24
Rot. Bonds7

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

1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine (PubChem CID 111552024) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
PubChem CID111552024
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C20H23N5O3S/c1-2-22-20(23-12-15-8-10-18(11-9-15)29(21,26)27)24-13-17-14-28-19(25-17)16-6-4-3-5-7-16/h3-11,14H,2,12-13H2,1H3,(H2,21,26,27)(H2,22,23,24)
InChIKeyQBYHAHWMTFMMJY-UHFFFAOYSA-N
XLogP2.24
TPSA122.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.24
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-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111551902
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111551811
N-[4-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111552871
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111591878
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553471
2-[(3-bromophenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552541
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111553550
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111981017
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
methyl 5-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111552953
1-ethyl-3-(2-phenylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111134633
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552664

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine (CID 111552024) is 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCc1coc(-c2ccccc2)n1.
What is the InChIKey of 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine?
The InChIKey is QBYHAHWMTFMMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-2-22-20(23-12-15-8-10-18(11-9-15)29(21,26)27)24-13-17-14-28-19(25-17)16-6-4-3-5-7-16/h3-11,14H,2,12-13H2,1H3,(H2,21,26,27)(H2,22,23,24).
What are the key properties of 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine?
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine has a molecular weight of 413.50 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111552024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).