N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide

C29H25FN6O3 — CID 156906612

IUPACN-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C29H25FN6O3/c30-24-10-4-8-21(14-24)11-13-32-28(37)27(23-9-5-12-31-15-23)36(29(38)25-18-39-20-34-25)26-17-35(19-33-26)16-22-6-2-1-3-7-22/h1-10,12,14-15,17-20,27H,11,13,16H2,(H,32,37)
InChIKeyJTFZSOHLZFKYHF-UHFFFAOYSA-N
MW524.56 g/mol
LogP4.20
Rot. Bonds10

About N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide

N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide (PubChem CID 156906612) has the molecular formula C29H25FN6O3 and a molecular weight of 524.56 g/mol. Its IUPAC name is N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide
PubChem CID156906612
Molecular FormulaC29H25FN6O3
Molecular Weight524.56 g/mol
Exact Mass524.20
IUPAC NameN-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C29H25FN6O3/c30-24-10-4-8-21(14-24)11-13-32-28(37)27(23-9-5-12-31-15-23)36(29(38)25-18-39-20-34-25)26-17-35(19-33-26)16-22-6-2-1-3-7-22/h1-10,12,14-15,17-20,27H,11,13,16H2,(H,32,37)
InChIKeyJTFZSOHLZFKYHF-UHFFFAOYSA-N
XLogP4.20
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-1,3-oxazole-4-carboxamide
CID 25190515
(7S)-7-amino-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1-oxazol-4-yl-heptan-1-one
CID 146317396
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(oxazole-4-carbonyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-6]pyridazin-2-yl)isonicotinamide
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ALP-POS-95f71980-26
CID 156906401
ALP-POS-d0876c20-17
CID 156906471
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CID 165414861
N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-4-carboxamide
CID 90683951
N-(6-(4-(4-fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl) imidazo[1,2-b]pyridazin-2-yl)-2-methyl-1,3-oxazole-4-carboxamide
CID 118538651
N-(6-(4-(4-fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl) imidazo[1,2-b]pyridazin-2-yl)-1,3-oxazole-4-carboxamide
CID 118538828
US11814384, Example 184
CID 169077565
ALP-POS-95f71980-3
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CID 156906389

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide (CID 156906612) is N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide is O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1cn(Cc2ccccc2)cn1.
What is the InChIKey of N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is JTFZSOHLZFKYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O3/c30-24-10-4-8-21(14-24)11-13-32-28(37)27(23-9-5-12-31-15-23)36(29(38)25-18-39-20-34-25)26-17-35(19-33-26)16-22-6-2-1-3-7-22/h1-10,12,14-15,17-20,27H,11,13,16H2,(H,32,37).
What are the key properties of N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide?
N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 524.56 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylimidazol-4-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).