1-[3-[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]cyclohexyl]-1-hydroxyurea

C22H23FN4O5S — CID 22505281

IUPAC1-[3-[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]cyclohexyl]-1-hydroxyurea
SMILESNC(=O)N(O)C1CCCC(c2nc(-c3ccc(F)cc3)c(-c3ccccc3S(N)(=O)=O)o2)C1
InChIInChI=1S/C22H23FN4O5S/c23-15-10-8-13(9-11-15)19-20(17-6-1-2-7-18(17)33(25,30)31)32-21(26-19)14-4-3-5-16(12-14)27(29)22(24)28/h1-2,6-11,14,16,29H,3-5,12H2,(H2,24,28)(H2,25,30,31)
InChIKeyLOBAIPOWOFCANL-UHFFFAOYSA-N
MW474.51 g/mol
LogP3.59
Rot. Bonds5

About 1-[3-[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]cyclohexyl]-1-hydroxyurea

1-[3-[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]cyclohexyl]-1-hydroxyurea (PubChem CID 22505281) has the molecular formula C22H23FN4O5S and a molecular weight of 474.51 g/mol. Its IUPAC name is 1-[3-[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]cyclohexyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[3-[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]cyclohexyl]-1-hydroxyurea
PubChem CID22505281
Molecular FormulaC22H23FN4O5S
Molecular Weight474.51 g/mol
Exact Mass474.14
IUPAC Name1-[3-[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]cyclohexyl]-1-hydroxyurea
SMILESNC(=O)N(O)C1CCCC(c2nc(-c3ccc(F)cc3)c(-c3ccccc3S(N)(=O)=O)o2)C1
InChIInChI=1S/C22H23FN4O5S/c23-15-10-8-13(9-11-15)19-20(17-6-1-2-7-18(17)33(25,30)31)32-21(26-19)14-4-3-5-16(12-14)27(29)22(24)28/h1-2,6-11,14,16,29H,3-5,12H2,(H2,24,28)(H2,25,30,31)
InChIKeyLOBAIPOWOFCANL-UHFFFAOYSA-N
XLogP3.59
TPSA152.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]cyclohexyl]-1-hydroxyurea?
The IUPAC name of 1-[3-[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]cyclohexyl]-1-hydroxyurea (CID 22505281) is 1-[3-[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]cyclohexyl]-1-hydroxyurea.
What is the SMILES notation for 1-[3-[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]cyclohexyl]-1-hydroxyurea?
The canonical SMILES for 1-[3-[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]cyclohexyl]-1-hydroxyurea is NC(=O)N(O)C1CCCC(c2nc(-c3ccc(F)cc3)c(-c3ccccc3S(N)(=O)=O)o2)C1.
What is the InChIKey of 1-[3-[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]cyclohexyl]-1-hydroxyurea?
The InChIKey is LOBAIPOWOFCANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O5S/c23-15-10-8-13(9-11-15)19-20(17-6-1-2-7-18(17)33(25,30)31)32-21(26-19)14-4-3-5-16(12-14)27(29)22(24)28/h1-2,6-11,14,16,29H,3-5,12H2,(H2,24,28)(H2,25,30,31).
What are the key properties of 1-[3-[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]cyclohexyl]-1-hydroxyurea?
1-[3-[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]cyclohexyl]-1-hydroxyurea has a molecular weight of 474.51 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]cyclohexyl]-1-hydroxyurea is sourced from PubChem (CID 22505281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).