N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

C24H26N4O5S — CID 4544483

About N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 4544483) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
• PubChem CID: 4544483
• Molecular Formula: C24H26N4O5S
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.16
• IUPAC Name: N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
• SMILES: COc1ccc(OC)c(-c2csc(NC(=O)c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)n2)c1
• InChI: InChI=1S/C24H26N4O5S/c1-15-8-10-27(11-9-15)20-6-4-16(12-21(20)28(30)31)23(29)26-24-25-19(14-34-24)18-13-17(32-2)5-7-22(18)33-3/h4-7,12-15H,8-11H2,1-3H3,(H,25,26,29)
• InChIKey: YGCUXPDRGVVTPI-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 106.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

The IUPAC name of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (CID 4544483) is N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

What is the SMILES notation for N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

The canonical SMILES for N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is COc1ccc(OC)c(-c2csc(NC(=O)c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)n2)c1.

What is the InChIKey of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

The InChIKey is YGCUXPDRGVVTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-15-8-10-27(11-9-15)20-6-4-16(12-21(20)28(30)31)23(29)26-24-25-19(14-34-24)18-13-17(32-2)5-7-22(18)33-3/h4-7,12-15H,8-11H2,1-3H3,(H,25,26,29).

What are the key properties of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 482.56 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 4544483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).