[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate

C26H30N2O4S — CID 55508852

About [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate

[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 55508852) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate
• PubChem CID: 55508852
• Molecular Formula: C26H30N2O4S
• Molecular Weight: 466.60 g/mol
• Exact Mass: 466.19
• IUPAC Name: [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate
• SMILES: CCOc1ccccc1-c1nc(CC(=O)OCC(=O)NC(CC(C)C)c2ccccc2)cs1
• InChI: InChI=1S/C26H30N2O4S/c1-4-31-23-13-9-8-12-21(23)26-27-20(17-33-26)15-25(30)32-16-24(29)28-22(14-18(2)3)19-10-6-5-7-11-19/h5-13,17-18,22H,4,14-16H2,1-3H3,(H,28,29)
• InChIKey: WNOYMGJIQSCFHO-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.60
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate?

The IUPAC name of [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate (CID 55508852) is [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate?

The canonical SMILES for [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate is CCOc1ccccc1-c1nc(CC(=O)OCC(=O)NC(CC(C)C)c2ccccc2)cs1.

What is the InChIKey of [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate?

The InChIKey is WNOYMGJIQSCFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-4-31-23-13-9-8-12-21(23)26-27-20(17-33-26)15-25(30)32-16-24(29)28-22(14-18(2)3)19-10-6-5-7-11-19/h5-13,17-18,22H,4,14-16H2,1-3H3,(H,28,29).

What are the key properties of [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate?

[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 466.60 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 55508852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).