2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide

C20H19FN6O2 — CID 129076221

IUPAC2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide
SMILESO=C(NCc1ncccc1F)c1cnc(CCNCc2nc3ccccc3[nH]2)o1
InChIInChI=1S/C20H19FN6O2/c21-13-4-3-8-23-16(13)10-25-20(28)17-11-24-19(29-17)7-9-22-12-18-26-14-5-1-2-6-15(14)27-18/h1-6,8,11,22H,7,9-10,12H2,(H,25,28)(H,26,27)
InChIKeyLQZZWBRMBZQXRE-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.35
Rot. Bonds8

About 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide (PubChem CID 129076221) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide
PubChem CID129076221
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide
SMILESO=C(NCc1ncccc1F)c1cnc(CCNCc2nc3ccccc3[nH]2)o1
InChIInChI=1S/C20H19FN6O2/c21-13-4-3-8-23-16(13)10-25-20(28)17-11-24-19(29-17)7-9-22-12-18-26-14-5-1-2-6-15(14)27-18/h1-6,8,11,22H,7,9-10,12H2,(H,25,28)(H,26,27)
InChIKeyLQZZWBRMBZQXRE-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-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide (CID 129076221) is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide is O=C(NCc1ncccc1F)c1cnc(CCNCc2nc3ccccc3[nH]2)o1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide?
The InChIKey is LQZZWBRMBZQXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2/c21-13-4-3-8-23-16(13)10-25-20(28)17-11-24-19(29-17)7-9-22-12-18-26-14-5-1-2-6-15(14)27-18/h1-6,8,11,22H,7,9-10,12H2,(H,25,28)(H,26,27).
What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide?
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-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-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 129076221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).