N-butyl-2-(4-tert-butylphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide

C28H38N2O5S — CID 42749107

About N-butyl-2-(4-tert-butylphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide

N-butyl-2-(4-tert-butylphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 42749107) has the molecular formula C28H38N2O5S and a molecular weight of 514.69 g/mol. Its IUPAC name is N-butyl-2-(4-tert-butylphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: N-butyl-2-(4-tert-butylphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
• PubChem CID: 42749107
• Molecular Formula: C28H38N2O5S
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.25
• IUPAC Name: N-butyl-2-(4-tert-butylphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
• SMILES: CCCCNC(=O)C1CSC(c2ccc(C(C)(C)C)cc2)N1C(=O)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C28H38N2O5S/c1-8-9-14-29-25(31)21-17-36-27(18-10-12-20(13-11-18)28(2,3)4)30(21)26(32)19-15-22(33-5)24(35-7)23(16-19)34-6/h10-13,15-16,21,27H,8-9,14,17H2,1-7H3,(H,29,31)
• InChIKey: BYJSSFLSCBTUCG-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	5.18
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-butyl-2-(4-tert-butylphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?

The IUPAC name of N-butyl-2-(4-tert-butylphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide (CID 42749107) is N-butyl-2-(4-tert-butylphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for N-butyl-2-(4-tert-butylphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for N-butyl-2-(4-tert-butylphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide is CCCCNC(=O)C1CSC(c2ccc(C(C)(C)C)cc2)N1C(=O)c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of N-butyl-2-(4-tert-butylphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?

The InChIKey is BYJSSFLSCBTUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O5S/c1-8-9-14-29-25(31)21-17-36-27(18-10-12-20(13-11-18)28(2,3)4)30(21)26(32)19-15-22(33-5)24(35-7)23(16-19)34-6/h10-13,15-16,21,27H,8-9,14,17H2,1-7H3,(H,29,31).

What are the key properties of N-butyl-2-(4-tert-butylphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?

N-butyl-2-(4-tert-butylphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 514.69 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-(4-tert-butylphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 42749107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).