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

C26H28FN3O3S — CID 1031230

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

2-[cyclopropyl-[(3-methoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 1031230) has the molecular formula C26H28FN3O3S and a molecular weight of 481.59 g/mol. Its IUPAC name is 2-[cyclopropyl-[(3-methoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[cyclopropyl-[(3-methoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 1031230
• Molecular Formula: C26H28FN3O3S
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.18
• IUPAC Name: 2-[cyclopropyl-[(3-methoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: COc1cccc(NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2sccc2C)C2CC2)c1
• InChI: InChI=1S/C26H28FN3O3S/c1-18-12-13-34-24(18)16-29(15-19-6-8-20(27)9-7-19)25(31)17-30(22-10-11-22)26(32)28-21-4-3-5-23(14-21)33-2/h3-9,12-14,22H,10-11,15-17H2,1-2H3,(H,28,32)
• InChIKey: ZYUAMAFNNYWFSN-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.59
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[cyclopropyl-[(3-methoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 1031230) is 2-[cyclopropyl-[(3-methoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

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

The canonical SMILES for 2-[cyclopropyl-[(3-methoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is COc1cccc(NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2sccc2C)C2CC2)c1.

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

The InChIKey is ZYUAMAFNNYWFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3S/c1-18-12-13-34-24(18)16-29(15-19-6-8-20(27)9-7-19)25(31)17-30(22-10-11-22)26(32)28-21-4-3-5-23(14-21)33-2/h3-9,12-14,22H,10-11,15-17H2,1-2H3,(H,28,32).

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

2-[cyclopropyl-[(3-methoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 481.59 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropyl-[(3-methoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 1031230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).