N-(2-methoxyethyl)-4-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide

C29H31N3O3S — CID 58675065

About N-(2-methoxyethyl)-4-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide

N-(2-methoxyethyl)-4-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide (PubChem CID 58675065) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-4-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide
• PubChem CID: 58675065
• Molecular Formula: C29H31N3O3S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.21
• IUPAC Name: N-(2-methoxyethyl)-4-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide
• SMILES: COCCNC(=O)c1ccc(CN(CCOc2ccccc2)c2nc(-c3ccc(C)cc3)cs2)cc1
• InChI: InChI=1S/C29H31N3O3S/c1-22-8-12-24(13-9-22)27-21-36-29(31-27)32(17-19-35-26-6-4-3-5-7-26)20-23-10-14-25(15-11-23)28(33)30-16-18-34-2/h3-15,21H,16-20H2,1-2H3,(H,30,33)
• InChIKey: CHWKWWIUJFPJPQ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide?

The IUPAC name of N-(2-methoxyethyl)-4-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide (CID 58675065) is N-(2-methoxyethyl)-4-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide.

What is the SMILES notation for N-(2-methoxyethyl)-4-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide?

The canonical SMILES for N-(2-methoxyethyl)-4-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide is COCCNC(=O)c1ccc(CN(CCOc2ccccc2)c2nc(-c3ccc(C)cc3)cs2)cc1.

What is the InChIKey of N-(2-methoxyethyl)-4-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide?

The InChIKey is CHWKWWIUJFPJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-22-8-12-24(13-9-22)27-21-36-29(31-27)32(17-19-35-26-6-4-3-5-7-26)20-23-10-14-25(15-11-23)28(33)30-16-18-34-2/h3-15,21H,16-20H2,1-2H3,(H,30,33).

What are the key properties of N-(2-methoxyethyl)-4-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide?

N-(2-methoxyethyl)-4-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide has a molecular weight of 501.65 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-4-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide is sourced from PubChem (CID 58675065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).