About N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-4-methylpiperazine-1-sulfonamide
N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-4-methylpiperazine-1-sulfonamide (PubChem CID 122447492) has the molecular formula C24H22FN7O3S
and a molecular weight of 507.55 g/mol. Its IUPAC name is N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-4-methylpiperazine-1-sulfonamide.
Molecular Properties
| Compound Name | N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-4-methylpiperazine-1-sulfonamide |
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| PubChem CID | 122447492 |
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| Molecular Formula | C24H22FN7O3S |
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| Molecular Weight | 507.55 g/mol |
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| Exact Mass | 507.15 |
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| IUPAC Name | N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-4-methylpiperazine-1-sulfonamide |
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| SMILES | CN1CCN(S(=O)(=O)Nc2cc(-c3ccc4nc(-c5nc6ccccc6[nH]5)oc4c3)cnc2F)CC1 |
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| InChI | InChI=1S/C24H22FN7O3S/c1-31-8-10-32(11-9-31)36(33,34)30-20-12-16(14-26-22(20)25)15-6-7-19-21(13-15)35-24(29-19)23-27-17-4-2-3-5-18(17)28-23/h2-7,12-14,30H,8-11H2,1H3,(H,27,28) |
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| InChIKey | NVWFTMMKAICVOB-UHFFFAOYSA-N |
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| XLogP | 3.48 |
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| TPSA | 120.25 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.55 |
| LogP ≤ 5 | 3.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-4-methylpiperazine-1-sulfonamide?
The IUPAC name of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-4-methylpiperazine-1-sulfonamide (CID 122447492) is N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-4-methylpiperazine-1-sulfonamide.
What is the SMILES notation for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-4-methylpiperazine-1-sulfonamide?
The canonical SMILES for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-4-methylpiperazine-1-sulfonamide is CN1CCN(S(=O)(=O)Nc2cc(-c3ccc4nc(-c5nc6ccccc6[nH]5)oc4c3)cnc2F)CC1.
What is the InChIKey of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-4-methylpiperazine-1-sulfonamide?
The InChIKey is NVWFTMMKAICVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O3S/c1-31-8-10-32(11-9-31)36(33,34)30-20-12-16(14-26-22(20)25)15-6-7-19-21(13-15)35-24(29-19)23-27-17-4-2-3-5-18(17)28-23/h2-7,12-14,30H,8-11H2,1H3,(H,27,28).
What are the key properties of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-4-methylpiperazine-1-sulfonamide?
N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-4-methylpiperazine-1-sulfonamide has a molecular weight of 507.55 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-4-methylpiperazine-1-sulfonamide is sourced from PubChem (CID 122447492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).