2-[(2,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C28H33F2N3O4S — CID 3470266

About 2-[(2,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[(2,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3470266) has the molecular formula C28H33F2N3O4S and a molecular weight of 545.65 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3470266
• Molecular Formula: C28H33F2N3O4S
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.22
• IUPAC Name: 2-[(2,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(=O)Nc2ccc(F)cc2F)C(C)C)cc1OC
• InChI: InChI=1S/C28H33F2N3O4S/c1-18(2)33(28(35)31-24-10-8-21(29)15-23(24)30)17-27(34)32(16-22-9-6-19(3)38-22)13-12-20-7-11-25(36-4)26(14-20)37-5/h6-11,14-15,18H,12-13,16-17H2,1-5H3,(H,31,35)
• InChIKey: QMPXBNROIJATBV-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[(2,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3470266) is 2-[(2,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(2,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(2,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(=O)Nc2ccc(F)cc2F)C(C)C)cc1OC.

What is the InChIKey of 2-[(2,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is QMPXBNROIJATBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O4S/c1-18(2)33(28(35)31-24-10-8-21(29)15-23(24)30)17-27(34)32(16-22-9-6-19(3)38-22)13-12-20-7-11-25(36-4)26(14-20)37-5/h6-11,14-15,18H,12-13,16-17H2,1-5H3,(H,31,35).

What are the key properties of 2-[(2,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

2-[(2,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 545.65 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3470266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).