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

C26H27N5O5S — CID 10697320

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

3-(3-carbamimidoylphenyl)-5-(2-methoxyethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide (PubChem CID 10697320) has the molecular formula C26H27N5O5S and a molecular weight of 521.60 g/mol. Its IUPAC name is 3-(3-carbamimidoylphenyl)-5-(2-methoxyethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(3-carbamimidoylphenyl)-5-(2-methoxyethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
• PubChem CID: 10697320
• Molecular Formula: C26H27N5O5S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.17
• IUPAC Name: 3-(3-carbamimidoylphenyl)-5-(2-methoxyethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1cccc(C2=NOC(CCOC)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1
• InChI: InChI=1S/C26H27N5O5S/c1-35-14-13-26(16-22(31-36-26)18-5-4-6-19(15-18)24(27)28)25(32)30-20-11-9-17(10-12-20)21-7-2-3-8-23(21)37(29,33)34/h2-12,15H,13-14,16H2,1H3,(H3,27,28)(H,30,32)(H2,29,33,34)
• InChIKey: KUXGIJZKHAPBOL-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 169.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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)-5-(2-methoxyethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide?

The IUPAC name of 3-(3-carbamimidoylphenyl)-5-(2-methoxyethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide (CID 10697320) is 3-(3-carbamimidoylphenyl)-5-(2-methoxyethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide.

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

The canonical SMILES for 3-(3-carbamimidoylphenyl)-5-(2-methoxyethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide is [H]/N=C(\N)c1cccc(C2=NOC(CCOC)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1.

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

The InChIKey is KUXGIJZKHAPBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O5S/c1-35-14-13-26(16-22(31-36-26)18-5-4-6-19(15-18)24(27)28)25(32)30-20-11-9-17(10-12-20)21-7-2-3-8-23(21)37(29,33)34/h2-12,15H,13-14,16H2,1H3,(H3,27,28)(H,30,32)(H2,29,33,34).

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

3-(3-carbamimidoylphenyl)-5-(2-methoxyethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide has a molecular weight of 521.60 g/mol, XLogP of 2.82, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-carbamimidoylphenyl)-5-(2-methoxyethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 10697320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).