1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-naphthalen-1-ylethanone

C27H25N5OS — CID 126741130

About 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-naphthalen-1-ylethanone

1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-naphthalen-1-ylethanone (PubChem CID 126741130) has the molecular formula C27H25N5OS and a molecular weight of 467.60 g/mol. Its IUPAC name is 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-naphthalen-1-ylethanone.

Molecular Properties

• Compound Name: 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-naphthalen-1-ylethanone
• PubChem CID: 126741130
• Molecular Formula: C27H25N5OS
• Molecular Weight: 467.60 g/mol
• Exact Mass: 467.18
• IUPAC Name: 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-naphthalen-1-ylethanone
• SMILES: CC1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cc1cccc2ccccc12
• InChI: InChI=1S/C27H25N5OS/c1-18-16-31(27-25(28-17-34-27)26-29-22-11-4-5-12-23(22)30-26)13-14-32(18)24(33)15-20-9-6-8-19-7-2-3-10-21(19)20/h2-12,17-18H,13-16H2,1H3,(H,29,30)
• InChIKey: UPIRJZIXHMZMDF-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.60
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-naphthalen-1-ylethanone?

The IUPAC name of 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-naphthalen-1-ylethanone (CID 126741130) is 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-naphthalen-1-ylethanone.

What is the SMILES notation for 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-naphthalen-1-ylethanone?

The canonical SMILES for 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-naphthalen-1-ylethanone is CC1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cc1cccc2ccccc12.

What is the InChIKey of 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-naphthalen-1-ylethanone?

The InChIKey is UPIRJZIXHMZMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5OS/c1-18-16-31(27-25(28-17-34-27)26-29-22-11-4-5-12-23(22)30-26)13-14-32(18)24(33)15-20-9-6-8-19-7-2-3-10-21(19)20/h2-12,17-18H,13-16H2,1H3,(H,29,30).

What are the key properties of 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-naphthalen-1-ylethanone?

1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-naphthalen-1-ylethanone has a molecular weight of 467.60 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-naphthalen-1-ylethanone is sourced from PubChem (CID 126741130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).