N'-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;methanesulfonic acid

C24H29FN4O5S — CID 86755585

About N'-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;methanesulfonic acid

N'-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;methanesulfonic acid (PubChem CID 86755585) has the molecular formula C24H29FN4O5S and a molecular weight of 504.58 g/mol. Its IUPAC name is N'-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;methanesulfonic acid.

Molecular Properties

• Compound Name: N'-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;methanesulfonic acid
• PubChem CID: 86755585
• Molecular Formula: C24H29FN4O5S
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.18
• IUPAC Name: N'-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;methanesulfonic acid
• SMILES: CC(C)(c1ccc(-c2ccccc2)c(F)c1)c1cc(N=C(N)N2CCOCC2)on1.CS(=O)(=O)O
• InChI: InChI=1S/C23H25FN4O2.CH4O3S/c1-23(2,17-8-9-18(19(24)14-17)16-6-4-3-5-7-16)20-15-21(30-27-20)26-22(25)28-10-12-29-13-11-28;1-5(2,3)4/h3-9,14-15H,10-13H2,1-2H3,(H2,25,26);1H3,(H,2,3,4)
• InChIKey: SWQOTVNFUGSCKN-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 131.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;methanesulfonic acid?

The IUPAC name of N'-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;methanesulfonic acid (CID 86755585) is N'-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;methanesulfonic acid.

What is the SMILES notation for N'-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;methanesulfonic acid?

The canonical SMILES for N'-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;methanesulfonic acid is CC(C)(c1ccc(-c2ccccc2)c(F)c1)c1cc(N=C(N)N2CCOCC2)on1.CS(=O)(=O)O.

What is the InChIKey of N'-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;methanesulfonic acid?

The InChIKey is SWQOTVNFUGSCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2.CH4O3S/c1-23(2,17-8-9-18(19(24)14-17)16-6-4-3-5-7-16)20-15-21(30-27-20)26-22(25)28-10-12-29-13-11-28;1-5(2,3)4/h3-9,14-15H,10-13H2,1-2H3,(H2,25,26);1H3,(H,2,3,4).

What are the key properties of N'-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;methanesulfonic acid?

N'-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;methanesulfonic acid has a molecular weight of 504.58 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;methanesulfonic acid is sourced from PubChem (CID 86755585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).