N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide

C28H34N4O4S — CID 3326418

About N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide

N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide (PubChem CID 3326418) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide
• PubChem CID: 3326418
• Molecular Formula: C28H34N4O4S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.23
• IUPAC Name: N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide
• SMILES: COCCN(CC(=O)Nc1nc(CC(=O)NC(C)CCc2ccccc2)cs1)C(=O)c1ccc(C)cc1
• InChI: InChI=1S/C28H34N4O4S/c1-20-9-13-23(14-10-20)27(35)32(15-16-36-3)18-26(34)31-28-30-24(19-37-28)17-25(33)29-21(2)11-12-22-7-5-4-6-8-22/h4-10,13-14,19,21H,11-12,15-18H2,1-3H3,(H,29,33)(H,30,31,34)
• InChIKey: AXOSTOXUVHJKRP-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide?

The IUPAC name of N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide (CID 3326418) is N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide.

What is the SMILES notation for N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide?

The canonical SMILES for N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide is COCCN(CC(=O)Nc1nc(CC(=O)NC(C)CCc2ccccc2)cs1)C(=O)c1ccc(C)cc1.

What is the InChIKey of N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide?

The InChIKey is AXOSTOXUVHJKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-20-9-13-23(14-10-20)27(35)32(15-16-36-3)18-26(34)31-28-30-24(19-37-28)17-25(33)29-21(2)11-12-22-7-5-4-6-8-22/h4-10,13-14,19,21H,11-12,15-18H2,1-3H3,(H,29,33)(H,30,31,34).

What are the key properties of N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide?

N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide has a molecular weight of 522.67 g/mol, XLogP of 3.86, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide is sourced from PubChem (CID 3326418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).