N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide

C₂₆H₂₁BrFN₇O₃S — CID 168885761

About N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide

N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide (PubChem CID 168885761) has the molecular formula C₂₆H₂₁BrFN₇O₃S and a molecular weight of 610.47 g/mol. Its IUPAC name is N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide
• PubChem CID: 168885761
• Molecular Formula: C₂₆H₂₁BrFN₇O₃S
• Molecular Weight: 610.47 g/mol
• Exact Mass: 609.06
• IUPAC Name: N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide
• SMILES: CC(=O)N1CC(NC(=O)c2ccc(Br)s2)CC(n2c(-c3ncccc3F)nc3cc(-c4nnco4)ccc32)C1
• InChI: InChI=1S/C26H21BrFN7O3S/c1-14(36)34-11-16(31-25(37)21-6-7-22(27)39-21)10-17(12-34)35-20-5-4-15(26-33-30-13-38-26)9-19(20)32-24(35)23-18(28)3-2-8-29-23/h2-9,13,16-17H,10-12H2,1H3,(H,31,37)
• InChIKey: SHVQEEAIDJTCCG-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 119.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.47
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide?

The IUPAC name of N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide (CID 168885761) is N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide.

What is the SMILES notation for N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide?

The canonical SMILES for N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide is CC(=O)N1CC(NC(=O)c2ccc(Br)s2)CC(n2c(-c3ncccc3F)nc3cc(-c4nnco4)ccc32)C1.

What is the InChIKey of N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide?

The InChIKey is SHVQEEAIDJTCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrFN7O3S/c1-14(36)34-11-16(31-25(37)21-6-7-22(27)39-21)10-17(12-34)35-20-5-4-15(26-33-30-13-38-26)9-19(20)32-24(35)23-18(28)3-2-8-29-23/h2-9,13,16-17H,10-12H2,1H3,(H,31,37).

What are the key properties of N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide?

N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide has a molecular weight of 610.47 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide is sourced from PubChem (CID 168885761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168885761 — identifiers, structure, computed properties (public domain)

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