N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methyl-4-nitrobenzamide

C26H23N3O5S — CID 108725343

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

N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methyl-4-nitrobenzamide (PubChem CID 108725343) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methyl-4-nitrobenzamide
• PubChem CID: 108725343
• Molecular Formula: C26H23N3O5S
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.14
• IUPAC Name: N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methyl-4-nitrobenzamide
• SMILES: COc1ccc(-c2csc(-c3ccc(CNC(=O)c4ccc([N+](=O)[O-])c(C)c4)cc3)n2)cc1OC
• InChI: InChI=1S/C26H23N3O5S/c1-16-12-20(8-10-22(16)29(31)32)25(30)27-14-17-4-6-18(7-5-17)26-28-21(15-35-26)19-9-11-23(33-2)24(13-19)34-3/h4-13,15H,14H2,1-3H3,(H,27,30)
• InChIKey: GJDGYUZUJZHMHW-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 103.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
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-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methyl-4-nitrobenzamide?

The IUPAC name of N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methyl-4-nitrobenzamide (CID 108725343) is N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methyl-4-nitrobenzamide.

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

The canonical SMILES for N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methyl-4-nitrobenzamide is COc1ccc(-c2csc(-c3ccc(CNC(=O)c4ccc([N+](=O)[O-])c(C)c4)cc3)n2)cc1OC.

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

The InChIKey is GJDGYUZUJZHMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-16-12-20(8-10-22(16)29(31)32)25(30)27-14-17-4-6-18(7-5-17)26-28-21(15-35-26)19-9-11-23(33-2)24(13-19)34-3/h4-13,15H,14H2,1-3H3,(H,27,30).

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

N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methyl-4-nitrobenzamide has a molecular weight of 489.55 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 108725343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).