(2S)-2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide

C29H32N2O4S — CID 25309791

About (2S)-2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide

(2S)-2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide (PubChem CID 25309791) has the molecular formula C29H32N2O4S and a molecular weight of 504.65 g/mol. Its IUPAC name is (2S)-2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
• PubChem CID: 25309791
• Molecular Formula: C29H32N2O4S
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.21
• IUPAC Name: (2S)-2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccc(C(C)=O)cc2)c1
• InChI: InChI=1S/C29H32N2O4S/c1-20(32)21-13-15-24(16-14-21)31(27(33)19-26-12-7-17-36-26)28(22-8-6-11-25(18-22)35-2)29(34)30-23-9-4-3-5-10-23/h6-8,11-18,23,28H,3-5,9-10,19H2,1-2H3,(H,30,34)/t28-/m0/s1
• InChIKey: ZRVRYOMGUIOSBL-NDEPHWFRSA-N
• XLogP: 5.73
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide?

The IUPAC name of (2S)-2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide (CID 25309791) is (2S)-2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide.

What is the SMILES notation for (2S)-2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide?

The canonical SMILES for (2S)-2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide is COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccc(C(C)=O)cc2)c1.

What is the InChIKey of (2S)-2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide?

The InChIKey is ZRVRYOMGUIOSBL-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H32N2O4S/c1-20(32)21-13-15-24(16-14-21)31(27(33)19-26-12-7-17-36-26)28(22-8-6-11-25(18-22)35-2)29(34)30-23-9-4-3-5-10-23/h6-8,11-18,23,28H,3-5,9-10,19H2,1-2H3,(H,30,34)/t28-/m0/s1.

What are the key properties of (2S)-2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide?

(2S)-2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide has a molecular weight of 504.65 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 25309791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).