(2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-ethoxyphenyl)acetamide

C30H34N2O5S — CID 98097807

About (2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-ethoxyphenyl)acetamide

(2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-ethoxyphenyl)acetamide (PubChem CID 98097807) has the molecular formula C30H34N2O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-ethoxyphenyl)acetamide
• PubChem CID: 98097807
• Molecular Formula: C30H34N2O5S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.22
• IUPAC Name: (2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C30H34N2O5S/c1-2-35-24-13-10-21(11-14-24)29(30(34)31-22-7-4-3-5-8-22)32(28(33)20-25-9-6-18-38-25)23-12-15-26-27(19-23)37-17-16-36-26/h6,9-15,18-19,22,29H,2-5,7-8,16-17,20H2,1H3,(H,31,34)/t29-/m0/s1
• InChIKey: XZYJEULFIBQFBN-LJAQVGFWSA-N
• XLogP: 5.68
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-ethoxyphenyl)acetamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-ethoxyphenyl)acetamide (CID 98097807) is (2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-ethoxyphenyl)acetamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-ethoxyphenyl)acetamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-ethoxyphenyl)acetamide is CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of (2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-ethoxyphenyl)acetamide?

The InChIKey is XZYJEULFIBQFBN-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H34N2O5S/c1-2-35-24-13-10-21(11-14-24)29(30(34)31-22-7-4-3-5-8-22)32(28(33)20-25-9-6-18-38-25)23-12-15-26-27(19-23)37-17-16-36-26/h6,9-15,18-19,22,29H,2-5,7-8,16-17,20H2,1H3,(H,31,34)/t29-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-ethoxyphenyl)acetamide?

(2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-ethoxyphenyl)acetamide has a molecular weight of 534.68 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 98097807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).