N-(4-tert-butylphenyl)-N-[(1E)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-3-pyridinylidene)ethyl]-1,3-oxazole-4-carboxamide

C29H27FN4O4 — CID 156906466

IUPACN-(4-tert-butylphenyl)-N-[(1E)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-3-pyridinylidene)ethyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2cocn2)/C(C(=O)NCCc2cccc(F)c2)=C2\C=CC=NC2=O)cc1
InChIInChI=1S/C29H27FN4O4/c1-29(2,3)20-9-11-22(12-10-20)34(28(37)24-17-38-18-33-24)25(23-8-5-14-31-26(23)35)27(36)32-15-13-19-6-4-7-21(30)16-19/h4-12,14,16-18H,13,15H2,1-3H3,(H,32,36)/b25-23+
InChIKeyFYALOMBLTGPSND-WJTDDFOZSA-N
MW514.56 g/mol
LogP4.54
Rot. Bonds7

About N-(4-tert-butylphenyl)-N-[(1E)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-3-pyridinylidene)ethyl]-1,3-oxazole-4-carboxamide

N-(4-tert-butylphenyl)-N-[(1E)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-3-pyridinylidene)ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 156906466) has the molecular formula C29H27FN4O4 and a molecular weight of 514.56 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[(1E)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-3-pyridinylidene)ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[(1E)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-3-pyridinylidene)ethyl]-1,3-oxazole-4-carboxamide
PubChem CID156906466
Molecular FormulaC29H27FN4O4
Molecular Weight514.56 g/mol
Exact Mass514.20
IUPAC NameN-(4-tert-butylphenyl)-N-[(1E)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-3-pyridinylidene)ethyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2cocn2)/C(C(=O)NCCc2cccc(F)c2)=C2\C=CC=NC2=O)cc1
InChIInChI=1S/C29H27FN4O4/c1-29(2,3)20-9-11-22(12-10-20)34(28(37)24-17-38-18-33-24)25(23-8-5-14-31-26(23)35)27(36)32-15-13-19-6-4-7-21(30)16-19/h4-12,14,16-18H,13,15H2,1-3H3,(H,32,36)/b25-23+
InChIKeyFYALOMBLTGPSND-WJTDDFOZSA-N
XLogP4.54
TPSA104.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[(1E)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-3-pyridinylidene)ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[(1E)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-3-pyridinylidene)ethyl]-1,3-oxazole-4-carboxamide (CID 156906466) is N-(4-tert-butylphenyl)-N-[(1E)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-3-pyridinylidene)ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[(1E)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-3-pyridinylidene)ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[(1E)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-3-pyridinylidene)ethyl]-1,3-oxazole-4-carboxamide is CC(C)(C)c1ccc(N(C(=O)c2cocn2)/C(C(=O)NCCc2cccc(F)c2)=C2\C=CC=NC2=O)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[(1E)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-3-pyridinylidene)ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is FYALOMBLTGPSND-WJTDDFOZSA-N. The full InChI is InChI=1S/C29H27FN4O4/c1-29(2,3)20-9-11-22(12-10-20)34(28(37)24-17-38-18-33-24)25(23-8-5-14-31-26(23)35)27(36)32-15-13-19-6-4-7-21(30)16-19/h4-12,14,16-18H,13,15H2,1-3H3,(H,32,36)/b25-23+.
What are the key properties of N-(4-tert-butylphenyl)-N-[(1E)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-3-pyridinylidene)ethyl]-1,3-oxazole-4-carboxamide?
N-(4-tert-butylphenyl)-N-[(1E)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-3-pyridinylidene)ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 514.56 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[(1E)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-3-pyridinylidene)ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).