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

C22H23FN6O2 — CID 129052375

IUPAC2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
SMILESCN(CCc1nc2ccccc2[nH]1)CCc1nc(C(=O)NCc2ncccc2F)co1
InChIInChI=1S/C22H23FN6O2/c1-29(11-8-20-26-16-6-2-3-7-17(16)27-20)12-9-21-28-19(14-31-21)22(30)25-13-18-15(23)5-4-10-24-18/h2-7,10,14H,8-9,11-13H2,1H3,(H,25,30)(H,26,27)
InChIKeyHIUWMVYLJFKBQK-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.73
Rot. Bonds9

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

2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 129052375) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
PubChem CID129052375
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
SMILESCN(CCc1nc2ccccc2[nH]1)CCc1nc(C(=O)NCc2ncccc2F)co1
InChIInChI=1S/C22H23FN6O2/c1-29(11-8-20-26-16-6-2-3-7-17(16)27-20)12-9-21-28-19(14-31-21)22(30)25-13-18-15(23)5-4-10-24-18/h2-7,10,14H,8-9,11-13H2,1H3,(H,25,30)(H,26,27)
InChIKeyHIUWMVYLJFKBQK-UHFFFAOYSA-N
XLogP2.73
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide (CID 129052375) is 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide is CN(CCc1nc2ccccc2[nH]1)CCc1nc(C(=O)NCc2ncccc2F)co1.
What is the InChIKey of 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is HIUWMVYLJFKBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-29(11-8-20-26-16-6-2-3-7-17(16)27-20)12-9-21-28-19(14-31-21)22(30)25-13-18-15(23)5-4-10-24-18/h2-7,10,14H,8-9,11-13H2,1H3,(H,25,30)(H,26,27).
What are the key properties of 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 129052375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).