(2S)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-yl-N-(2-thiophen-2-ylacetyl)anilino)acetamide

C28H36N4O2S — CID 40783321

About (2S)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-yl-N-(2-thiophen-2-ylacetyl)anilino)acetamide

(2S)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-yl-N-(2-thiophen-2-ylacetyl)anilino)acetamide (PubChem CID 40783321) has the molecular formula C28H36N4O2S and a molecular weight of 492.69 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-yl-N-(2-thiophen-2-ylacetyl)anilino)acetamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-yl-N-(2-thiophen-2-ylacetyl)anilino)acetamide
• PubChem CID: 40783321
• Molecular Formula: C28H36N4O2S
• Molecular Weight: 492.69 g/mol
• Exact Mass: 492.26
• IUPAC Name: (2S)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-yl-N-(2-thiophen-2-ylacetyl)anilino)acetamide
• SMILES: Cc1nn(C)cc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc(C(C)C)cc1
• InChI: InChI=1S/C28H36N4O2S/c1-19(2)21-12-14-23(15-13-21)32(26(33)17-24-11-8-16-35-24)27(25-18-31(4)30-20(25)3)28(34)29-22-9-6-5-7-10-22/h8,11-16,18-19,22,27H,5-7,9-10,17H2,1-4H3,(H,29,34)/t27-/m0/s1
• InChIKey: GPLHSLYYVYUIIU-MHZLTWQESA-N
• XLogP: 5.68
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.69
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-yl-N-(2-thiophen-2-ylacetyl)anilino)acetamide?

The IUPAC name of (2S)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-yl-N-(2-thiophen-2-ylacetyl)anilino)acetamide (CID 40783321) is (2S)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-yl-N-(2-thiophen-2-ylacetyl)anilino)acetamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-yl-N-(2-thiophen-2-ylacetyl)anilino)acetamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-yl-N-(2-thiophen-2-ylacetyl)anilino)acetamide is Cc1nn(C)cc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc(C(C)C)cc1.

What is the InChIKey of (2S)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-yl-N-(2-thiophen-2-ylacetyl)anilino)acetamide?

The InChIKey is GPLHSLYYVYUIIU-MHZLTWQESA-N. The full InChI is InChI=1S/C28H36N4O2S/c1-19(2)21-12-14-23(15-13-21)32(26(33)17-24-11-8-16-35-24)27(25-18-31(4)30-20(25)3)28(34)29-22-9-6-5-7-10-22/h8,11-16,18-19,22,27H,5-7,9-10,17H2,1-4H3,(H,29,34)/t27-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-yl-N-(2-thiophen-2-ylacetyl)anilino)acetamide?

(2S)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-yl-N-(2-thiophen-2-ylacetyl)anilino)acetamide has a molecular weight of 492.69 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-yl-N-(2-thiophen-2-ylacetyl)anilino)acetamide is sourced from PubChem (CID 40783321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).