2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C25H25N5OS — CID 84561355

About 2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 84561355) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is 2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
• PubChem CID: 84561355
• Molecular Formula: C25H25N5OS
• Molecular Weight: 443.58 g/mol
• Exact Mass: 443.18
• IUPAC Name: 2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
• SMILES: Cc1nc(Cc2cccc3ccccc23)sc1CC(=O)N1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C25H25N5OS/c1-18-22(17-24(31)29-12-14-30(15-13-29)25-26-10-5-11-27-25)32-23(28-18)16-20-8-4-7-19-6-2-3-9-21(19)20/h2-11H,12-17H2,1H3
• InChIKey: ICAKMSYMEZQDRM-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 62.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.58
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

The IUPAC name of 2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 84561355) is 2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

What is the SMILES notation for 2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

The canonical SMILES for 2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is Cc1nc(Cc2cccc3ccccc23)sc1CC(=O)N1CCN(c2ncccn2)CC1.

What is the InChIKey of 2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

The InChIKey is ICAKMSYMEZQDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-18-22(17-24(31)29-12-14-30(15-13-29)25-26-10-5-11-27-25)32-23(28-18)16-20-8-4-7-19-6-2-3-9-21(19)20/h2-11H,12-17H2,1H3.

What are the key properties of 2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 443.58 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 84561355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).