2-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-N,N'-dibenzylpropanediamide

C35H32N4O3S — CID 67279472

About 2-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-N,N'-dibenzylpropanediamide

2-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-N,N'-dibenzylpropanediamide (PubChem CID 67279472) has the molecular formula C35H32N4O3S and a molecular weight of 588.73 g/mol. Its IUPAC name is 2-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-N,N'-dibenzylpropanediamide.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-N,N'-dibenzylpropanediamide
• PubChem CID: 67279472
• Molecular Formula: C35H32N4O3S
• Molecular Weight: 588.73 g/mol
• Exact Mass: 588.22
• IUPAC Name: 2-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-N,N'-dibenzylpropanediamide
• SMILES: Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CC(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc1
• InChI: InChI=1S/C35H32N4O3S/c36-30-18-17-28(32-12-7-19-43-32)21-31(30)39-33(40)27-15-13-24(14-16-27)20-29(34(41)37-22-25-8-3-1-4-9-25)35(42)38-23-26-10-5-2-6-11-26/h1-19,21,29H,20,22-23,36H2,(H,37,41)(H,38,42)(H,39,40)
• InChIKey: IQIRTJJOWPQLHA-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 113.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.73
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-N,N'-dibenzylpropanediamide?

The IUPAC name of 2-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-N,N'-dibenzylpropanediamide (CID 67279472) is 2-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-N,N'-dibenzylpropanediamide.

What is the SMILES notation for 2-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-N,N'-dibenzylpropanediamide?

The canonical SMILES for 2-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-N,N'-dibenzylpropanediamide is Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CC(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc1.

What is the InChIKey of 2-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-N,N'-dibenzylpropanediamide?

The InChIKey is IQIRTJJOWPQLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O3S/c36-30-18-17-28(32-12-7-19-43-32)21-31(30)39-33(40)27-15-13-24(14-16-27)20-29(34(41)37-22-25-8-3-1-4-9-25)35(42)38-23-26-10-5-2-6-11-26/h1-19,21,29H,20,22-23,36H2,(H,37,41)(H,38,42)(H,39,40).

What are the key properties of 2-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-N,N'-dibenzylpropanediamide?

2-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-N,N'-dibenzylpropanediamide has a molecular weight of 588.73 g/mol, XLogP of 6.04, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-N,N'-dibenzylpropanediamide is sourced from PubChem (CID 67279472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).