N-(4-tert-butylphenyl)-N-[2-(3-methoxypropylamino)-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide

C25H30N4O4 — CID 156906506

IUPACN-(4-tert-butylphenyl)-N-[2-(3-methoxypropylamino)-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide
SMILESCOCCCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H30N4O4/c1-25(2,3)19-8-10-20(11-9-19)29(24(31)21-16-33-17-28-21)22(18-7-5-12-26-15-18)23(30)27-13-6-14-32-4/h5,7-12,15-17,22H,6,13-14H2,1-4H3,(H,27,30)
InChIKeyUMJMEZWWUYWJJL-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.91
Rot. Bonds9

About N-(4-tert-butylphenyl)-N-[2-(3-methoxypropylamino)-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide

N-(4-tert-butylphenyl)-N-[2-(3-methoxypropylamino)-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide (PubChem CID 156906506) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-(3-methoxypropylamino)-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[2-(3-methoxypropylamino)-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide
PubChem CID156906506
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC NameN-(4-tert-butylphenyl)-N-[2-(3-methoxypropylamino)-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide
SMILESCOCCCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H30N4O4/c1-25(2,3)19-8-10-20(11-9-19)29(24(31)21-16-33-17-28-21)22(18-7-5-12-26-15-18)23(30)27-13-6-14-32-4/h5,7-12,15-17,22H,6,13-14H2,1-4H3,(H,27,30)
InChIKeyUMJMEZWWUYWJJL-UHFFFAOYSA-N
XLogP3.91
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.91
H-Bond Donors ≤ 51
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 N-(4-tert-butylphenyl)-N-[2-(3-methoxypropylamino)-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-(3-methoxypropylamino)-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide (CID 156906506) is N-(4-tert-butylphenyl)-N-[2-(3-methoxypropylamino)-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-(3-methoxypropylamino)-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-(3-methoxypropylamino)-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide is COCCCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-(3-methoxypropylamino)-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is UMJMEZWWUYWJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-25(2,3)19-8-10-20(11-9-19)29(24(31)21-16-33-17-28-21)22(18-7-5-12-26-15-18)23(30)27-13-6-14-32-4/h5,7-12,15-17,22H,6,13-14H2,1-4H3,(H,27,30).
What are the key properties of N-(4-tert-butylphenyl)-N-[2-(3-methoxypropylamino)-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide?
N-(4-tert-butylphenyl)-N-[2-(3-methoxypropylamino)-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 3.91, 9 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-(3-methoxypropylamino)-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).