2-[1,3-benzodioxol-5-yl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide

C27H27FN2O4S — CID 3215250

About 2-[1,3-benzodioxol-5-yl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide

2-[1,3-benzodioxol-5-yl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide (PubChem CID 3215250) has the molecular formula C27H27FN2O4S and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1,3-benzodioxol-5-yl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
• PubChem CID: 3215250
• Molecular Formula: C27H27FN2O4S
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.17
• IUPAC Name: 2-[1,3-benzodioxol-5-yl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
• SMILES: O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(C(=O)Cc1ccsc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H27FN2O4S/c28-20-8-6-19(7-9-20)26(27(32)29-21-4-2-1-3-5-21)30(25(31)14-18-12-13-35-16-18)22-10-11-23-24(15-22)34-17-33-23/h6-13,15-16,21,26H,1-5,14,17H2,(H,29,32)
• InChIKey: SZQGCKOZOFZJOR-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[1,3-benzodioxol-5-yl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide (CID 3215250) is 2-[1,3-benzodioxol-5-yl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[1,3-benzodioxol-5-yl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide is O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(C(=O)Cc1ccsc1)c1ccc2c(c1)OCO2.

What is the InChIKey of 2-[1,3-benzodioxol-5-yl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?

The InChIKey is SZQGCKOZOFZJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4S/c28-20-8-6-19(7-9-20)26(27(32)29-21-4-2-1-3-5-21)30(25(31)14-18-12-13-35-16-18)22-10-11-23-24(15-22)34-17-33-23/h6-13,15-16,21,26H,1-5,14,17H2,(H,29,32).

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

2-[1,3-benzodioxol-5-yl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide has a molecular weight of 494.59 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-benzodioxol-5-yl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3215250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).