2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide

C28H37N3O4S — CID 3666683

About 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide

2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide (PubChem CID 3666683) has the molecular formula C28H37N3O4S and a molecular weight of 511.69 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
• PubChem CID: 3666683
• Molecular Formula: C28H37N3O4S
• Molecular Weight: 511.69 g/mol
• Exact Mass: 511.25
• IUPAC Name: 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
• SMILES: CCCCCNC(=O)c1csc(CN(CCc2ccc(OC)c(OC)c2)Cc2ccc(OC)cc2)n1
• InChI: InChI=1S/C28H37N3O4S/c1-5-6-7-15-29-28(32)24-20-36-27(30-24)19-31(18-22-8-11-23(33-2)12-9-22)16-14-21-10-13-25(34-3)26(17-21)35-4/h8-13,17,20H,5-7,14-16,18-19H2,1-4H3,(H,29,32)
• InChIKey: KHBIDHGTWFKRDP-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.69
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide (CID 3666683) is 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide is CCCCCNC(=O)c1csc(CN(CCc2ccc(OC)c(OC)c2)Cc2ccc(OC)cc2)n1.

What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide?

The InChIKey is KHBIDHGTWFKRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4S/c1-5-6-7-15-29-28(32)24-20-36-27(30-24)19-31(18-22-8-11-23(33-2)12-9-22)16-14-21-10-13-25(34-3)26(17-21)35-4/h8-13,17,20H,5-7,14-16,18-19H2,1-4H3,(H,29,32).

What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide?

2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide has a molecular weight of 511.69 g/mol, XLogP of 5.33, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3666683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).