3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide

C25H22FN9O4S — CID 10580396

About 3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide

3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide (PubChem CID 10580396) has the molecular formula C25H22FN9O4S and a molecular weight of 563.58 g/mol. Its IUPAC name is 3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide
• PubChem CID: 10580396
• Molecular Formula: C25H22FN9O4S
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.15
• IUPAC Name: 3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)C2)c1
• InChI: InChI=1S/C25H22FN9O4S/c26-19-11-15(18-6-1-2-7-22(18)40(29,37)38)8-9-20(19)31-24(36)25(13-35-14-30-33-34-35)12-21(32-39-25)16-4-3-5-17(10-16)23(27)28/h1-11,14H,12-13H2,(H3,27,28)(H,31,36)(H2,29,37,38)
• InChIKey: RHFVBAXARQYYHX-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 204.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?

The IUPAC name of 3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide (CID 10580396) is 3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide.

What is the SMILES notation for 3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?

The canonical SMILES for 3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide is [H]/N=C(\N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)C2)c1.

What is the InChIKey of 3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?

The InChIKey is RHFVBAXARQYYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN9O4S/c26-19-11-15(18-6-1-2-7-22(18)40(29,37)38)8-9-20(19)31-24(36)25(13-35-14-30-33-34-35)12-21(32-39-25)16-4-3-5-17(10-16)23(27)28/h1-11,14H,12-13H2,(H3,27,28)(H,31,36)(H2,29,37,38).

What are the key properties of 3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?

3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide has a molecular weight of 563.58 g/mol, XLogP of 1.61, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 10580396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).