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

C26H32FN3O4S — CID 4570692

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

2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide (PubChem CID 4570692) has the molecular formula C26H32FN3O4S and a molecular weight of 501.62 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 4570692
• Molecular Formula: C26H32FN3O4S
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.21
• IUPAC Name: 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
• SMILES: COCCCNC(=O)c1csc(CN(CCc2ccc(OC)c(OC)c2)Cc2ccccc2F)n1
• InChI: InChI=1S/C26H32FN3O4S/c1-32-14-6-12-28-26(31)22-18-35-25(29-22)17-30(16-20-7-4-5-8-21(20)27)13-11-19-9-10-23(33-2)24(15-19)34-3/h4-5,7-10,15,18H,6,11-14,16-17H2,1-3H3,(H,28,31)
• InChIKey: XFJJFIPFQWMOFO-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	4.31
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-[(2-fluorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide (CID 4570692) is 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide is COCCCNC(=O)c1csc(CN(CCc2ccc(OC)c(OC)c2)Cc2ccccc2F)n1.

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

The InChIKey is XFJJFIPFQWMOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O4S/c1-32-14-6-12-28-26(31)22-18-35-25(29-22)17-30(16-20-7-4-5-8-21(20)27)13-11-19-9-10-23(33-2)24(15-19)34-3/h4-5,7-10,15,18H,6,11-14,16-17H2,1-3H3,(H,28,31).

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

2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 501.62 g/mol, XLogP of 4.31, 14 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-[(2-fluorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4570692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).