3-(3,4-dimethoxybenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pentyl-1,3-thiazolidine-4-carboxamide

C28H38N2O6S — CID 3942883

About 3-(3,4-dimethoxybenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pentyl-1,3-thiazolidine-4-carboxamide

3-(3,4-dimethoxybenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pentyl-1,3-thiazolidine-4-carboxamide (PubChem CID 3942883) has the molecular formula C28H38N2O6S and a molecular weight of 530.69 g/mol. Its IUPAC name is 3-(3,4-dimethoxybenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pentyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-(3,4-dimethoxybenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pentyl-1,3-thiazolidine-4-carboxamide
• PubChem CID: 3942883
• Molecular Formula: C28H38N2O6S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.25
• IUPAC Name: 3-(3,4-dimethoxybenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pentyl-1,3-thiazolidine-4-carboxamide
• SMILES: CCCCCC1SCC(C(=O)NCCc2ccc(OC)c(OC)c2)N1C(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C28H38N2O6S/c1-6-7-8-9-26-30(28(32)20-11-13-23(34-3)25(17-20)36-5)21(18-37-26)27(31)29-15-14-19-10-12-22(33-2)24(16-19)35-4/h10-13,16-17,21,26H,6-9,14-15,18H2,1-5H3,(H,29,31)
• InChIKey: KKORKWKRMXXEGX-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	4.54
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 3-(3,4-dimethoxybenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pentyl-1,3-thiazolidine-4-carboxamide?

The IUPAC name of 3-(3,4-dimethoxybenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pentyl-1,3-thiazolidine-4-carboxamide (CID 3942883) is 3-(3,4-dimethoxybenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pentyl-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for 3-(3,4-dimethoxybenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pentyl-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for 3-(3,4-dimethoxybenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pentyl-1,3-thiazolidine-4-carboxamide is CCCCCC1SCC(C(=O)NCCc2ccc(OC)c(OC)c2)N1C(=O)c1ccc(OC)c(OC)c1.

What is the InChIKey of 3-(3,4-dimethoxybenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pentyl-1,3-thiazolidine-4-carboxamide?

The InChIKey is KKORKWKRMXXEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O6S/c1-6-7-8-9-26-30(28(32)20-11-13-23(34-3)25(17-20)36-5)21(18-37-26)27(31)29-15-14-19-10-12-22(33-2)24(16-19)35-4/h10-13,16-17,21,26H,6-9,14-15,18H2,1-5H3,(H,29,31).

What are the key properties of 3-(3,4-dimethoxybenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pentyl-1,3-thiazolidine-4-carboxamide?

3-(3,4-dimethoxybenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pentyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 530.69 g/mol, XLogP of 4.54, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dimethoxybenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pentyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 3942883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).