N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyrazin-2-ylethyl]-1,3-oxazole-4-carboxamide

C28H28FN5O3 — CID 156906473

IUPACN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyrazin-2-ylethyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cnccn2)cc1
InChIInChI=1S/C28H28FN5O3/c1-28(2,3)20-7-9-22(10-8-20)34(27(36)24-17-37-18-33-24)25(23-16-30-13-14-31-23)26(35)32-12-11-19-5-4-6-21(29)15-19/h4-10,13-18,25H,11-12H2,1-3H3,(H,32,35)
InChIKeyJIEOITNBUFLYIT-UHFFFAOYSA-N
MW501.56 g/mol
LogP4.65
Rot. Bonds8

About N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyrazin-2-ylethyl]-1,3-oxazole-4-carboxamide

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyrazin-2-ylethyl]-1,3-oxazole-4-carboxamide (PubChem CID 156906473) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyrazin-2-ylethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyrazin-2-ylethyl]-1,3-oxazole-4-carboxamide
PubChem CID156906473
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyrazin-2-ylethyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cnccn2)cc1
InChIInChI=1S/C28H28FN5O3/c1-28(2,3)20-7-9-22(10-8-20)34(27(36)24-17-37-18-33-24)25(23-16-30-13-14-31-23)26(35)32-12-11-19-5-4-6-21(29)15-19/h4-10,13-18,25H,11-12H2,1-3H3,(H,32,35)
InChIKeyJIEOITNBUFLYIT-UHFFFAOYSA-N
XLogP4.65
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyrazin-2-ylethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyrazin-2-ylethyl]-1,3-oxazole-4-carboxamide (CID 156906473) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyrazin-2-ylethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyrazin-2-ylethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyrazin-2-ylethyl]-1,3-oxazole-4-carboxamide is CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cnccn2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyrazin-2-ylethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is JIEOITNBUFLYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-28(2,3)20-7-9-22(10-8-20)34(27(36)24-17-37-18-33-24)25(23-16-30-13-14-31-23)26(35)32-12-11-19-5-4-6-21(29)15-19/h4-10,13-18,25H,11-12H2,1-3H3,(H,32,35).
What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyrazin-2-ylethyl]-1,3-oxazole-4-carboxamide?
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyrazin-2-ylethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyrazin-2-ylethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).