N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

C24H25N5O4S — CID 24650276

About N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 24650276) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
• PubChem CID: 24650276
• Molecular Formula: C24H25N5O4S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.16
• IUPAC Name: N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
• SMILES: CC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)n2)cc1
• InChI: InChI=1S/C24H25N5O4S/c1-15-9-11-28(12-10-15)21-8-5-18(13-22(21)29(32)33)23(31)27-24-26-20(14-34-24)17-3-6-19(7-4-17)25-16(2)30/h3-8,13-15H,9-12H2,1-2H3,(H,25,30)(H,26,27,31)
• InChIKey: KBFHNLKCUWWLPN-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 117.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-acetamidophenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

The IUPAC name of N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (CID 24650276) is N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

What is the SMILES notation for N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

The canonical SMILES for N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is CC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)n2)cc1.

What is the InChIKey of N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

The InChIKey is KBFHNLKCUWWLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-15-9-11-28(12-10-15)21-8-5-18(13-22(21)29(32)33)23(31)27-24-26-20(14-34-24)17-3-6-19(7-4-17)25-16(2)30/h3-8,13-15H,9-12H2,1-2H3,(H,25,30)(H,26,27,31).

What are the key properties of N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 479.56 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 24650276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).