(2S)-2-[(2-chlorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-pyridin-4-ylacetamide

C26H28ClN3O2S — CID 1437711

About (2S)-2-[(2-chlorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-pyridin-4-ylacetamide

(2S)-2-[(2-chlorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-pyridin-4-ylacetamide (PubChem CID 1437711) has the molecular formula C26H28ClN3O2S and a molecular weight of 482.05 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-pyridin-4-ylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-chlorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-pyridin-4-ylacetamide
• PubChem CID: 1437711
• Molecular Formula: C26H28ClN3O2S
• Molecular Weight: 482.05 g/mol
• Exact Mass: 481.16
• IUPAC Name: (2S)-2-[(2-chlorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-pyridin-4-ylacetamide
• SMILES: O=C(NC1CCCCC1)[C@H](c1ccncc1)N(Cc1ccccc1Cl)C(=O)Cc1cccs1
• InChI: InChI=1S/C26H28ClN3O2S/c27-23-11-5-4-7-20(23)18-30(24(31)17-22-10-6-16-33-22)25(19-12-14-28-15-13-19)26(32)29-21-8-2-1-3-9-21/h4-7,10-16,21,25H,1-3,8-9,17-18H2,(H,29,32)/t25-/m0/s1
• InChIKey: HQEMIMNRFGFTLY-VWLOTQADSA-N
• XLogP: 5.56
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.05
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-pyridin-4-ylacetamide?

The IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-pyridin-4-ylacetamide (CID 1437711) is (2S)-2-[(2-chlorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-pyridin-4-ylacetamide.

What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-pyridin-4-ylacetamide?

The canonical SMILES for (2S)-2-[(2-chlorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-pyridin-4-ylacetamide is O=C(NC1CCCCC1)[C@H](c1ccncc1)N(Cc1ccccc1Cl)C(=O)Cc1cccs1.

What is the InChIKey of (2S)-2-[(2-chlorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-pyridin-4-ylacetamide?

The InChIKey is HQEMIMNRFGFTLY-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28ClN3O2S/c27-23-11-5-4-7-20(23)18-30(24(31)17-22-10-6-16-33-22)25(19-12-14-28-15-13-19)26(32)29-21-8-2-1-3-9-21/h4-7,10-16,21,25H,1-3,8-9,17-18H2,(H,29,32)/t25-/m0/s1.

What are the key properties of (2S)-2-[(2-chlorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-pyridin-4-ylacetamide?

(2S)-2-[(2-chlorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-pyridin-4-ylacetamide has a molecular weight of 482.05 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chlorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-pyridin-4-ylacetamide is sourced from PubChem (CID 1437711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).