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

C28H30N2O5S — CID 25309769

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

(2R)-2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide (PubChem CID 25309769) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is (2R)-2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
• PubChem CID: 25309769
• Molecular Formula: C28H30N2O5S
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.19
• IUPAC Name: (2R)-2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccc3c(c2)OCO3)c1
• InChI: InChI=1S/C28H30N2O5S/c1-33-22-10-5-7-19(15-22)27(28(32)29-20-8-3-2-4-9-20)30(26(31)17-23-11-6-14-36-23)21-12-13-24-25(16-21)35-18-34-24/h5-7,10-16,20,27H,2-4,8-9,17-18H2,1H3,(H,29,32)/t27-/m1/s1
• InChIKey: SOAZAZGJVSPBML-HHHXNRCGSA-N
• XLogP: 5.25
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide (CID 25309769) is (2R)-2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide.

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

The canonical SMILES for (2R)-2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide is COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccc3c(c2)OCO3)c1.

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

The InChIKey is SOAZAZGJVSPBML-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-33-22-10-5-7-19(15-22)27(28(32)29-20-8-3-2-4-9-20)30(26(31)17-23-11-6-14-36-23)21-12-13-24-25(16-21)35-18-34-24/h5-7,10-16,20,27H,2-4,8-9,17-18H2,1H3,(H,29,32)/t27-/m1/s1.

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

(2R)-2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide has a molecular weight of 506.62 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 25309769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).