N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(phenoxymethyl)benzamide

C28H27N3O3S — CID 35888051

About N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(phenoxymethyl)benzamide

N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(phenoxymethyl)benzamide (PubChem CID 35888051) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(phenoxymethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(phenoxymethyl)benzamide
• PubChem CID: 35888051
• Molecular Formula: C28H27N3O3S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.18
• IUPAC Name: N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(phenoxymethyl)benzamide
• SMILES: CC(=O)NCCCc1ccc(-c2csc(NC(=O)c3ccccc3COc3ccccc3)n2)cc1
• InChI: InChI=1S/C28H27N3O3S/c1-20(32)29-17-7-8-21-13-15-22(16-14-21)26-19-35-28(30-26)31-27(33)25-12-6-5-9-23(25)18-34-24-10-3-2-4-11-24/h2-6,9-16,19H,7-8,17-18H2,1H3,(H,29,32)(H,30,31,33)
• InChIKey: DVZICODEQKDBFV-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(phenoxymethyl)benzamide?

The IUPAC name of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(phenoxymethyl)benzamide (CID 35888051) is N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(phenoxymethyl)benzamide.

What is the SMILES notation for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(phenoxymethyl)benzamide?

The canonical SMILES for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(phenoxymethyl)benzamide is CC(=O)NCCCc1ccc(-c2csc(NC(=O)c3ccccc3COc3ccccc3)n2)cc1.

What is the InChIKey of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(phenoxymethyl)benzamide?

The InChIKey is DVZICODEQKDBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-20(32)29-17-7-8-21-13-15-22(16-14-21)26-19-35-28(30-26)31-27(33)25-12-6-5-9-23(25)18-34-24-10-3-2-4-11-24/h2-6,9-16,19H,7-8,17-18H2,1H3,(H,29,32)(H,30,31,33).

What are the key properties of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(phenoxymethyl)benzamide?

N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(phenoxymethyl)benzamide has a molecular weight of 485.61 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(phenoxymethyl)benzamide is sourced from PubChem (CID 35888051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).