N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide

C25H25F2N3O5S — CID 3445954

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3445954) has the molecular formula C25H25F2N3O5S and a molecular weight of 517.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 3445954
• Molecular Formula: C25H25F2N3O5S
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.15
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)Nc1ccc(F)cc1F
• InChI: InChI=1S/C25H25F2N3O5S/c1-33-9-8-29(25(32)28-21-6-5-18(26)12-20(21)27)15-24(31)30(14-19-3-2-10-36-19)13-17-4-7-22-23(11-17)35-16-34-22/h2-7,10-12H,8-9,13-16H2,1H3,(H,28,32)
• InChIKey: BCILSDJRHPIMRN-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (CID 3445954) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide is COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)Nc1ccc(F)cc1F.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is BCILSDJRHPIMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O5S/c1-33-9-8-29(25(32)28-21-6-5-18(26)12-20(21)27)15-24(31)30(14-19-3-2-10-36-19)13-17-4-7-22-23(11-17)35-16-34-22/h2-7,10-12H,8-9,13-16H2,1H3,(H,28,32).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 517.55 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3445954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).