2-[cyclopropyl(2-methylbutan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C24H32FN3O2S — CID 123734694

About 2-[cyclopropyl(2-methylbutan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[cyclopropyl(2-methylbutan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 123734694) has the molecular formula C24H32FN3O2S and a molecular weight of 445.60 g/mol. Its IUPAC name is 2-[cyclopropyl(2-methylbutan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[cyclopropyl(2-methylbutan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 123734694
• Molecular Formula: C24H32FN3O2S
• Molecular Weight: 445.60 g/mol
• Exact Mass: 445.22
• IUPAC Name: 2-[cyclopropyl(2-methylbutan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCC(C)(C)NC(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1)C1CC1
• InChI: InChI=1S/C24H32FN3O2S/c1-5-24(3,4)26-23(30)28(20-11-12-20)16-22(29)27(15-21-13-6-17(2)31-21)14-18-7-9-19(25)10-8-18/h6-10,13,20H,5,11-12,14-16H2,1-4H3,(H,26,30)
• InChIKey: IRBNWNHJFAXBES-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.60
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(2-methylbutan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[cyclopropyl(2-methylbutan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 123734694) is 2-[cyclopropyl(2-methylbutan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[cyclopropyl(2-methylbutan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[cyclopropyl(2-methylbutan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is CCC(C)(C)NC(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1)C1CC1.

What is the InChIKey of 2-[cyclopropyl(2-methylbutan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is IRBNWNHJFAXBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O2S/c1-5-24(3,4)26-23(30)28(20-11-12-20)16-22(29)27(15-21-13-6-17(2)31-21)14-18-7-9-19(25)10-8-18/h6-10,13,20H,5,11-12,14-16H2,1-4H3,(H,26,30).

What are the key properties of 2-[cyclopropyl(2-methylbutan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

2-[cyclopropyl(2-methylbutan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 445.60 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropyl(2-methylbutan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 123734694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).