N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide

C26H31FN8O2 — CID 171770118

About N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 171770118) has the molecular formula C26H31FN8O2 and a molecular weight of 506.59 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 171770118
• Molecular Formula: C26H31FN8O2
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.26
• IUPAC Name: N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccc(CN4CCNCC4)cc3[nH]2)n1
• InChI: InChI=1S/C26H31FN8O2/c27-19-2-1-7-30-22(19)15-31-26(36)23-17-37-25(34-23)6-9-28-8-5-24-32-20-4-3-18(14-21(20)33-24)16-35-12-10-29-11-13-35/h1-4,7,14,17,28-29H,5-6,8-13,15-16H2,(H,31,36)(H,32,33)
• InChIKey: XSOXJUCGFXFXAH-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 124.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide (CID 171770118) is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide is O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccc(CN4CCNCC4)cc3[nH]2)n1.

What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

The InChIKey is XSOXJUCGFXFXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8O2/c27-19-2-1-7-30-22(19)15-31-26(36)23-17-37-25(34-23)6-9-28-8-5-24-32-20-4-3-18(14-21(20)33-24)16-35-12-10-29-11-13-35/h1-4,7,14,17,28-29H,5-6,8-13,15-16H2,(H,31,36)(H,32,33).

What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 506.59 g/mol, XLogP of 1.79, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 171770118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).