N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

C23H21N5O6S — CID 55382259

About N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 55382259) has the molecular formula C23H21N5O6S and a molecular weight of 495.52 g/mol. Its IUPAC name is N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
• PubChem CID: 55382259
• Molecular Formula: C23H21N5O6S
• Molecular Weight: 495.52 g/mol
• Exact Mass: 495.12
• IUPAC Name: N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
• SMILES: CC(=O)NCCCc1ccc(-c2csc(NC(=O)Cn3c(=O)oc4cc([N+](=O)[O-])ccc43)n2)cc1
• InChI: InChI=1S/C23H21N5O6S/c1-14(29)24-10-2-3-15-4-6-16(7-5-15)18-13-35-22(25-18)26-21(30)12-27-19-9-8-17(28(32)33)11-20(19)34-23(27)31/h4-9,11,13H,2-3,10,12H2,1H3,(H,24,29)(H,25,26,30)
• InChIKey: BCUWWPQKVPRGNL-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 149.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.52
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?

The IUPAC name of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 55382259) is N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.

What is the SMILES notation for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?

The canonical SMILES for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is CC(=O)NCCCc1ccc(-c2csc(NC(=O)Cn3c(=O)oc4cc([N+](=O)[O-])ccc43)n2)cc1.

What is the InChIKey of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?

The InChIKey is BCUWWPQKVPRGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O6S/c1-14(29)24-10-2-3-15-4-6-16(7-5-15)18-13-35-22(25-18)26-21(30)12-27-19-9-8-17(28(32)33)11-20(19)34-23(27)31/h4-9,11,13H,2-3,10,12H2,1H3,(H,24,29)(H,25,26,30).

What are the key properties of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?

N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 495.52 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 55382259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).