1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone

C21H19BrN4OS2 — CID 60523337

About 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone

1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone (PubChem CID 60523337) has the molecular formula C21H19BrN4OS2 and a molecular weight of 487.45 g/mol. Its IUPAC name is 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone
• PubChem CID: 60523337
• Molecular Formula: C21H19BrN4OS2
• Molecular Weight: 487.45 g/mol
• Exact Mass: 486.02
• IUPAC Name: 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone
• SMILES: O=C(Cc1csc(-c2cc(Br)cs2)n1)N1CCC(c2nc3ccccc3[nH]2)CC1
• InChI: InChI=1S/C21H19BrN4OS2/c22-14-9-18(28-11-14)21-23-15(12-29-21)10-19(27)26-7-5-13(6-8-26)20-24-16-3-1-2-4-17(16)25-20/h1-4,9,11-13H,5-8,10H2,(H,24,25)
• InChIKey: BIXMLPZWSOWYBS-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.45
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone?

The IUPAC name of 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone (CID 60523337) is 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone.

What is the SMILES notation for 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone?

The canonical SMILES for 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone is O=C(Cc1csc(-c2cc(Br)cs2)n1)N1CCC(c2nc3ccccc3[nH]2)CC1.

What is the InChIKey of 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone?

The InChIKey is BIXMLPZWSOWYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4OS2/c22-14-9-18(28-11-14)21-23-15(12-29-21)10-19(27)26-7-5-13(6-8-26)20-24-16-3-1-2-4-17(16)25-20/h1-4,9,11-13H,5-8,10H2,(H,24,25).

What are the key properties of 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone?

1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 487.45 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 60523337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).