2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-N-(4-piperidin-1-ylphenyl)acetamide

C28H29N3OS — CID 84565281

About 2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-N-(4-piperidin-1-ylphenyl)acetamide

2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-N-(4-piperidin-1-ylphenyl)acetamide (PubChem CID 84565281) has the molecular formula C28H29N3OS and a molecular weight of 455.63 g/mol. Its IUPAC name is 2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-N-(4-piperidin-1-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-N-(4-piperidin-1-ylphenyl)acetamide
• PubChem CID: 84565281
• Molecular Formula: C28H29N3OS
• Molecular Weight: 455.63 g/mol
• Exact Mass: 455.20
• IUPAC Name: 2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-N-(4-piperidin-1-ylphenyl)acetamide
• SMILES: Cc1nc(Cc2cccc3ccccc23)sc1CC(=O)Nc1ccc(N2CCCCC2)cc1
• InChI: InChI=1S/C28H29N3OS/c1-20-26(33-28(29-20)18-22-10-7-9-21-8-3-4-11-25(21)22)19-27(32)30-23-12-14-24(15-13-23)31-16-5-2-6-17-31/h3-4,7-15H,2,5-6,16-19H2,1H3,(H,30,32)
• InChIKey: BHZNTOQUMIXVIM-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.63
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-N-(4-piperidin-1-ylphenyl)acetamide?

The IUPAC name of 2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-N-(4-piperidin-1-ylphenyl)acetamide (CID 84565281) is 2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-N-(4-piperidin-1-ylphenyl)acetamide.

What is the SMILES notation for 2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-N-(4-piperidin-1-ylphenyl)acetamide?

The canonical SMILES for 2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-N-(4-piperidin-1-ylphenyl)acetamide is Cc1nc(Cc2cccc3ccccc23)sc1CC(=O)Nc1ccc(N2CCCCC2)cc1.

What is the InChIKey of 2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-N-(4-piperidin-1-ylphenyl)acetamide?

The InChIKey is BHZNTOQUMIXVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3OS/c1-20-26(33-28(29-20)18-22-10-7-9-21-8-3-4-11-25(21)22)19-27(32)30-23-12-14-24(15-13-23)31-16-5-2-6-17-31/h3-4,7-15H,2,5-6,16-19H2,1H3,(H,30,32).

What are the key properties of 2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-N-(4-piperidin-1-ylphenyl)acetamide?

2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-N-(4-piperidin-1-ylphenyl)acetamide has a molecular weight of 455.63 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-N-(4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 84565281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).