(2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(3-methoxy-N-(2-thiophen-2-ylacetyl)anilino)acetamide

C29H34N2O5S — CID 1167775

About (2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(3-methoxy-N-(2-thiophen-2-ylacetyl)anilino)acetamide

(2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(3-methoxy-N-(2-thiophen-2-ylacetyl)anilino)acetamide (PubChem CID 1167775) has the molecular formula C29H34N2O5S and a molecular weight of 522.67 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(3-methoxy-N-(2-thiophen-2-ylacetyl)anilino)acetamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(3-methoxy-N-(2-thiophen-2-ylacetyl)anilino)acetamide
• PubChem CID: 1167775
• Molecular Formula: C29H34N2O5S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.22
• IUPAC Name: (2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(3-methoxy-N-(2-thiophen-2-ylacetyl)anilino)acetamide
• SMILES: COc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C29H34N2O5S/c1-34-23-12-7-11-22(18-23)31(27(32)19-24-13-8-16-37-24)28(29(33)30-21-9-5-4-6-10-21)20-14-15-25(35-2)26(17-20)36-3/h7-8,11-18,21,28H,4-6,9-10,19H2,1-3H3,(H,30,33)/t28-/m0/s1
• InChIKey: XNTUKCDHGPLSKT-NDEPHWFRSA-N
• XLogP: 5.54
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(3-methoxy-N-(2-thiophen-2-ylacetyl)anilino)acetamide (CID 1167775) is (2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(3-methoxy-N-(2-thiophen-2-ylacetyl)anilino)acetamide.

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

The canonical SMILES for (2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(3-methoxy-N-(2-thiophen-2-ylacetyl)anilino)acetamide is COc1cccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of (2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(3-methoxy-N-(2-thiophen-2-ylacetyl)anilino)acetamide?

The InChIKey is XNTUKCDHGPLSKT-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H34N2O5S/c1-34-23-12-7-11-22(18-23)31(27(32)19-24-13-8-16-37-24)28(29(33)30-21-9-5-4-6-10-21)20-14-15-25(35-2)26(17-20)36-3/h7-8,11-18,21,28H,4-6,9-10,19H2,1-3H3,(H,30,33)/t28-/m0/s1.

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

(2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(3-methoxy-N-(2-thiophen-2-ylacetyl)anilino)acetamide has a molecular weight of 522.67 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(3-methoxy-N-(2-thiophen-2-ylacetyl)anilino)acetamide is sourced from PubChem (CID 1167775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).