1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-thiophen-3-yl-1H-pyrrol-3-yl]ethanone

C23H25N5OS — CID 154688882

About 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-thiophen-3-yl-1H-pyrrol-3-yl]ethanone

1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-thiophen-3-yl-1H-pyrrol-3-yl]ethanone (PubChem CID 154688882) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-thiophen-3-yl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-thiophen-3-yl-1H-pyrrol-3-yl]ethanone
• PubChem CID: 154688882
• Molecular Formula: C23H25N5OS
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.18
• IUPAC Name: 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-thiophen-3-yl-1H-pyrrol-3-yl]ethanone
• SMILES: CC(=O)c1c(C)[nH]c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c1-c1ccsc1
• InChI: InChI=1S/C23H25N5OS/c1-14-20(15(2)29)21(16-6-11-30-13-16)22(24-14)23-25-18-5-4-17(12-19(18)26-23)28-9-7-27(3)8-10-28/h4-6,11-13,24H,7-10H2,1-3H3,(H,25,26)
• InChIKey: AJDQYFZLLREBFB-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 68.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-thiophen-3-yl-1H-pyrrol-3-yl]ethanone?

The IUPAC name of 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-thiophen-3-yl-1H-pyrrol-3-yl]ethanone (CID 154688882) is 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-thiophen-3-yl-1H-pyrrol-3-yl]ethanone.

What is the SMILES notation for 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-thiophen-3-yl-1H-pyrrol-3-yl]ethanone?

The canonical SMILES for 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-thiophen-3-yl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c1-c1ccsc1.

What is the InChIKey of 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-thiophen-3-yl-1H-pyrrol-3-yl]ethanone?

The InChIKey is AJDQYFZLLREBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-14-20(15(2)29)21(16-6-11-30-13-16)22(24-14)23-25-18-5-4-17(12-19(18)26-23)28-9-7-27(3)8-10-28/h4-6,11-13,24H,7-10H2,1-3H3,(H,25,26).

What are the key properties of 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-thiophen-3-yl-1H-pyrrol-3-yl]ethanone?

1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-thiophen-3-yl-1H-pyrrol-3-yl]ethanone has a molecular weight of 419.55 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-thiophen-3-yl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 154688882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).