2-[[(4-tert-butylbenzoyl)-(furan-2-ylmethyl)amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide

C26H27N3O4S — CID 1196035

About 2-[[(4-tert-butylbenzoyl)-(furan-2-ylmethyl)amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide

2-[[(4-tert-butylbenzoyl)-(furan-2-ylmethyl)amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 1196035) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[[(4-tert-butylbenzoyl)-(furan-2-ylmethyl)amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(4-tert-butylbenzoyl)-(furan-2-ylmethyl)amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 1196035
• Molecular Formula: C26H27N3O4S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.17
• IUPAC Name: 2-[[(4-tert-butylbenzoyl)-(furan-2-ylmethyl)amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• SMILES: CC(C)(C)c1ccc(C(=O)N(Cc2ccco2)Cc2nc(C(=O)NCc3ccco3)cs2)cc1
• InChI: InChI=1S/C26H27N3O4S/c1-26(2,3)19-10-8-18(9-11-19)25(31)29(15-21-7-5-13-33-21)16-23-28-22(17-34-23)24(30)27-14-20-6-4-12-32-20/h4-13,17H,14-16H2,1-3H3,(H,27,30)
• InChIKey: GPUPRFSZNJQGRD-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 88.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-tert-butylbenzoyl)-(furan-2-ylmethyl)amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[(4-tert-butylbenzoyl)-(furan-2-ylmethyl)amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide (CID 1196035) is 2-[[(4-tert-butylbenzoyl)-(furan-2-ylmethyl)amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[(4-tert-butylbenzoyl)-(furan-2-ylmethyl)amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[(4-tert-butylbenzoyl)-(furan-2-ylmethyl)amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide is CC(C)(C)c1ccc(C(=O)N(Cc2ccco2)Cc2nc(C(=O)NCc3ccco3)cs2)cc1.

What is the InChIKey of 2-[[(4-tert-butylbenzoyl)-(furan-2-ylmethyl)amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide?

The InChIKey is GPUPRFSZNJQGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-26(2,3)19-10-8-18(9-11-19)25(31)29(15-21-7-5-13-33-21)16-23-28-22(17-34-23)24(30)27-14-20-6-4-12-32-20/h4-13,17H,14-16H2,1-3H3,(H,27,30).

What are the key properties of 2-[[(4-tert-butylbenzoyl)-(furan-2-ylmethyl)amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide?

2-[[(4-tert-butylbenzoyl)-(furan-2-ylmethyl)amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4-tert-butylbenzoyl)-(furan-2-ylmethyl)amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1196035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).