2-[butan-2-yl-[(3-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

C28H34FN3O4S — CID 4033704

About 2-[butan-2-yl-[(3-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

2-[butan-2-yl-[(3-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4033704) has the molecular formula C28H34FN3O4S and a molecular weight of 527.66 g/mol. Its IUPAC name is 2-[butan-2-yl-[(3-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[butan-2-yl-[(3-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 4033704
• Molecular Formula: C28H34FN3O4S
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.23
• IUPAC Name: 2-[butan-2-yl-[(3-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: CCC(C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C28H34FN3O4S/c1-5-20(2)32(28(34)30-23-9-6-8-22(29)17-23)19-27(33)31(18-24-10-7-15-37-24)14-13-21-11-12-25(35-3)26(16-21)36-4/h6-12,15-17,20H,5,13-14,18-19H2,1-4H3,(H,30,34)
• InChIKey: KOABGLANQUOXBI-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[(3-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[butan-2-yl-[(3-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (CID 4033704) is 2-[butan-2-yl-[(3-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[butan-2-yl-[(3-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-[butan-2-yl-[(3-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is CCC(C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1cccc(F)c1.

What is the InChIKey of 2-[butan-2-yl-[(3-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is KOABGLANQUOXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O4S/c1-5-20(2)32(28(34)30-23-9-6-8-22(29)17-23)19-27(33)31(18-24-10-7-15-37-24)14-13-21-11-12-25(35-3)26(16-21)36-4/h6-12,15-17,20H,5,13-14,18-19H2,1-4H3,(H,30,34).

What are the key properties of 2-[butan-2-yl-[(3-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

2-[butan-2-yl-[(3-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 527.66 g/mol, XLogP of 5.81, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butan-2-yl-[(3-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4033704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).