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

C29H36N4O3S — CID 4653317

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

4-methyl-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide (PubChem CID 4653317) has the molecular formula C29H36N4O3S and a molecular weight of 520.70 g/mol. Its IUPAC name is 4-methyl-N-(2-methylpropyl)-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: 4-methyl-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide
• PubChem CID: 4653317
• Molecular Formula: C29H36N4O3S
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.25
• IUPAC Name: 4-methyl-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide
• SMILES: Cc1ccc(C(=O)N(CC(=O)Nc2nc(CC(=O)NC(C)CCc3ccccc3)cs2)CC(C)C)cc1
• InChI: InChI=1S/C29H36N4O3S/c1-20(2)17-33(28(36)24-14-10-21(3)11-15-24)18-27(35)32-29-31-25(19-37-29)16-26(34)30-22(4)12-13-23-8-6-5-7-9-23/h5-11,14-15,19-20,22H,12-13,16-18H2,1-4H3,(H,30,34)(H,31,32,35)
• InChIKey: CQOXBPCLQQPXLT-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methylpropyl)-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 4-methyl-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide (CID 4653317) is 4-methyl-N-(2-methylpropyl)-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 4-methyl-N-(2-methylpropyl)-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 4-methyl-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide is Cc1ccc(C(=O)N(CC(=O)Nc2nc(CC(=O)NC(C)CCc3ccccc3)cs2)CC(C)C)cc1.

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

The InChIKey is CQOXBPCLQQPXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3S/c1-20(2)17-33(28(36)24-14-10-21(3)11-15-24)18-27(35)32-29-31-25(19-37-29)16-26(34)30-22(4)12-13-23-8-6-5-7-9-23/h5-11,14-15,19-20,22H,12-13,16-18H2,1-4H3,(H,30,34)(H,31,32,35).

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

4-methyl-N-(2-methylpropyl)-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 520.70 g/mol, XLogP of 4.87, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-(2-methylpropyl)-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 4653317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).