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

C20H19FN6O2 — CID 129052806

IUPAC2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ncccc1F)c1coc(CNCCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C20H19FN6O2/c21-13-4-3-8-23-16(13)10-24-20(28)17-12-29-19(27-17)11-22-9-7-18-25-14-5-1-2-6-15(14)26-18/h1-6,8,12,22H,7,9-11H2,(H,24,28)(H,25,26)
InChIKeySKJBIUVQSDEXSB-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.35
Rot. Bonds8

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

2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 129052806) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
PubChem CID129052806
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ncccc1F)c1coc(CNCCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C20H19FN6O2/c21-13-4-3-8-23-16(13)10-24-20(28)17-12-29-19(27-17)11-22-9-7-18-25-14-5-1-2-6-15(14)26-18/h1-6,8,12,22H,7,9-11H2,(H,24,28)(H,25,26)
InChIKeySKJBIUVQSDEXSB-UHFFFAOYSA-N
XLogP2.35
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide (CID 129052806) is 2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide is O=C(NCc1ncccc1F)c1coc(CNCCc2nc3ccccc3[nH]2)n1.
What is the InChIKey of 2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is SKJBIUVQSDEXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2/c21-13-4-3-8-23-16(13)10-24-20(28)17-12-29-19(27-17)11-22-9-7-18-25-14-5-1-2-6-15(14)26-18/h1-6,8,12,22H,7,9-11H2,(H,24,28)(H,25,26).
What are the key properties of 2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 129052806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).