2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C27H30FN3O2S — CID 4578381

About 2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4578381) has the molecular formula C27H30FN3O2S and a molecular weight of 479.62 g/mol. Its IUPAC name is 2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 4578381
• Molecular Formula: C27H30FN3O2S
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.20
• IUPAC Name: 2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCc1ccccc1NC(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C1CC1
• InChI: InChI=1S/C27H30FN3O2S/c1-3-21-6-4-5-7-24(21)29-27(33)31(23-12-13-23)18-26(32)30(17-25-19(2)14-15-34-25)16-20-8-10-22(28)11-9-20/h4-11,14-15,23H,3,12-13,16-18H2,1-2H3,(H,29,33)
• InChIKey: XNYBFTVDFYAKHC-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 4578381) is 2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCc1ccccc1NC(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C1CC1.

What is the InChIKey of 2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is XNYBFTVDFYAKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2S/c1-3-21-6-4-5-7-24(21)29-27(33)31(23-12-13-23)18-26(32)30(17-25-19(2)14-15-34-25)16-20-8-10-22(28)11-9-20/h4-11,14-15,23H,3,12-13,16-18H2,1-2H3,(H,29,33).

What are the key properties of 2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 479.62 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4578381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).