2-[5-(4-fluoro-1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide

C22H22FN5O2 — CID 157207839

IUPAC2-[5-(4-fluoro-1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ccccn1)c1coc(CCCCCc2nc3c(F)cccc3[nH]2)n1
InChIInChI=1S/C22H22FN5O2/c23-16-8-6-9-17-21(16)28-19(26-17)10-2-1-3-11-20-27-18(14-30-20)22(29)25-13-15-7-4-5-12-24-15/h4-9,12,14H,1-3,10-11,13H2,(H,25,29)(H,26,28)
InChIKeyARNXMWCEFAAULB-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.97
Rot. Bonds9

About 2-[5-(4-fluoro-1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide

2-[5-(4-fluoro-1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 157207839) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[5-(4-fluoro-1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[5-(4-fluoro-1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID157207839
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name2-[5-(4-fluoro-1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ccccn1)c1coc(CCCCCc2nc3c(F)cccc3[nH]2)n1
InChIInChI=1S/C22H22FN5O2/c23-16-8-6-9-17-21(16)28-19(26-17)10-2-1-3-11-20-27-18(14-30-20)22(29)25-13-15-7-4-5-12-24-15/h4-9,12,14H,1-3,10-11,13H2,(H,25,29)(H,26,28)
InChIKeyARNXMWCEFAAULB-UHFFFAOYSA-N
XLogP3.97
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-(2-pyridin-2-ylethyl)-1H-benzimidazole
CID 114289881
2-[2-[2-(1H-benzimidazol-2-yl)ethyl-(2-oxopropyl)amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide;ethane
CID 169130030
N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide
CID 166083878
N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-g]isoquinolin-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide
CID 171770123
2-[2-[(4-fluoro-1H-benzimidazol-2-yl)methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 129052434
2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-(benzo[f]quinolin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 171770140
2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 42833048
2-[2-[2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
CID 166083829
N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide
CID 171770125
N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide
CID 166083842
4-N-(2,6-difluorophenyl)-2-N-(pyridin-2-ylmethyl)pyridine-2,4-dicarboxamide
CID 109087302
2-(1-amino-2-methylpropyl)-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 3857442

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluoro-1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[5-(4-fluoro-1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide (CID 157207839) is 2-[5-(4-fluoro-1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[5-(4-fluoro-1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[5-(4-fluoro-1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide is O=C(NCc1ccccn1)c1coc(CCCCCc2nc3c(F)cccc3[nH]2)n1.
What is the InChIKey of 2-[5-(4-fluoro-1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is ARNXMWCEFAAULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c23-16-8-6-9-17-21(16)28-19(26-17)10-2-1-3-11-20-27-18(14-30-20)22(29)25-13-15-7-4-5-12-24-15/h4-9,12,14H,1-3,10-11,13H2,(H,25,29)(H,26,28).
What are the key properties of 2-[5-(4-fluoro-1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide?
2-[5-(4-fluoro-1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluoro-1H-benzimidazol-2-yl)pentyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 157207839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).