N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide

C28H29FN2O5S — CID 4060393

About N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 4060393) has the molecular formula C28H29FN2O5S and a molecular weight of 524.61 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 4060393
• Molecular Formula: C28H29FN2O5S
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.18
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide
• SMILES: O=C(CN(CC1CCCO1)C(=O)Cc1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)Cc1cccs1
• InChI: InChI=1S/C28H29FN2O5S/c29-22-8-5-20(6-9-22)14-27(32)31(16-23-3-1-11-34-23)18-28(33)30(17-24-4-2-12-37-24)15-21-7-10-25-26(13-21)36-19-35-25/h2,4-10,12-13,23H,1,3,11,14-19H2
• InChIKey: JFIJUZUULVZCTP-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 4060393) is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide.

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

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide is O=C(CN(CC1CCCO1)C(=O)Cc1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)Cc1cccs1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide?

The InChIKey is JFIJUZUULVZCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O5S/c29-22-8-5-20(6-9-22)14-27(32)31(16-23-3-1-11-34-23)18-28(33)30(17-24-4-2-12-37-24)15-21-7-10-25-26(13-21)36-19-35-25/h2,4-10,12-13,23H,1,3,11,14-19H2.

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

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 524.61 g/mol, XLogP of 4.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 4060393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).