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

C28H30N2O4S — CID 3190974

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

2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide (PubChem CID 3190974) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide
• PubChem CID: 3190974
• Molecular Formula: C28H30N2O4S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.19
• IUPAC Name: 2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C28H30N2O4S/c1-19-9-11-20(12-10-19)27(28(32)29-21-6-3-2-4-7-21)30(26(31)17-23-8-5-15-35-23)22-13-14-24-25(16-22)34-18-33-24/h5,8-16,21,27H,2-4,6-7,17-18H2,1H3,(H,29,32)
• InChIKey: JIJZMAHXWWZTGX-UHFFFAOYSA-N
• XLogP: 5.55
• 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	490.63
LogP ≤ 5	5.55
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-2-ylacetyl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide?

The IUPAC name of 2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide (CID 3190974) is 2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide is Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccc3c(c2)OCO3)cc1.

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

The InChIKey is JIJZMAHXWWZTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-19-9-11-20(12-10-19)27(28(32)29-21-6-3-2-4-7-21)30(26(31)17-23-8-5-15-35-23)22-13-14-24-25(16-22)34-18-33-24/h5,8-16,21,27H,2-4,6-7,17-18H2,1H3,(H,29,32).

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

2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide has a molecular weight of 490.63 g/mol, XLogP of 5.55, 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-2-ylacetyl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 3190974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).