N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3-phenylpropanamide

C32H39N5O3SSi — CID 163228548

About N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3-phenylpropanamide

N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3-phenylpropanamide (PubChem CID 163228548) has the molecular formula C32H39N5O3SSi and a molecular weight of 601.85 g/mol. Its IUPAC name is N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3-phenylpropanamide
• PubChem CID: 163228548
• Molecular Formula: C32H39N5O3SSi
• Molecular Weight: 601.85 g/mol
• Exact Mass: 601.25
• IUPAC Name: N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3-phenylpropanamide
• SMILES: CSc1nc(-c2cccc(NC(=O)CCc3ccccc3)c2)c(-c2ccnc(NC(C)=O)c2)n1COCC[Si](C)(C)C
• InChI: InChI=1S/C32H39N5O3SSi/c1-23(38)34-28-21-26(16-17-33-28)31-30(36-32(41-2)37(31)22-40-18-19-42(3,4)5)25-12-9-13-27(20-25)35-29(39)15-14-24-10-7-6-8-11-24/h6-13,16-17,20-21H,14-15,18-19,22H2,1-5H3,(H,35,39)(H,33,34,38)
• InChIKey: YGJVGEFHQFCPSA-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.85
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3-phenylpropanamide?

The IUPAC name of N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3-phenylpropanamide (CID 163228548) is N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3-phenylpropanamide.

What is the SMILES notation for N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3-phenylpropanamide?

The canonical SMILES for N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3-phenylpropanamide is CSc1nc(-c2cccc(NC(=O)CCc3ccccc3)c2)c(-c2ccnc(NC(C)=O)c2)n1COCC[Si](C)(C)C.

What is the InChIKey of N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3-phenylpropanamide?

The InChIKey is YGJVGEFHQFCPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3SSi/c1-23(38)34-28-21-26(16-17-33-28)31-30(36-32(41-2)37(31)22-40-18-19-42(3,4)5)25-12-9-13-27(20-25)35-29(39)15-14-24-10-7-6-8-11-24/h6-13,16-17,20-21H,14-15,18-19,22H2,1-5H3,(H,35,39)(H,33,34,38).

What are the key properties of N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3-phenylpropanamide?

N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3-phenylpropanamide has a molecular weight of 601.85 g/mol, XLogP of 7.18, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 163228548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).