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

C29H28FN5O5 — CID 169423379

IUPACN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-hydroxypropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCCCO)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
InChIInChI=1S/C29H28FN5O5/c30-23-6-1-4-20(16-23)11-14-33-28(38)26(22-5-2-12-31-17-22)35(29(39)25-18-40-19-34-25)24-9-7-21(8-10-24)27(37)32-13-3-15-36/h1-2,4-10,12,16-19,26,36H,3,11,13-15H2,(H,32,37)(H,33,38)
InChIKeyCMUYCDYKHQVVMR-UHFFFAOYSA-N
MW545.57 g/mol
LogP3.07
Rot. Bonds12

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

N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-hydroxypropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 169423379) has the molecular formula C29H28FN5O5 and a molecular weight of 545.57 g/mol. Its IUPAC name is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-hydroxypropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-hydroxypropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide
PubChem CID169423379
Molecular FormulaC29H28FN5O5
Molecular Weight545.57 g/mol
Exact Mass545.21
IUPAC NameN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-hydroxypropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCCCO)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
InChIInChI=1S/C29H28FN5O5/c30-23-6-1-4-20(16-23)11-14-33-28(38)26(22-5-2-12-31-17-22)35(29(39)25-18-40-19-34-25)24-9-7-21(8-10-24)27(37)32-13-3-15-36/h1-2,4-10,12,16-19,26,36H,3,11,13-15H2,(H,32,37)(H,33,38)
InChIKeyCMUYCDYKHQVVMR-UHFFFAOYSA-N
XLogP3.07
TPSA137.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-hydroxypropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-hydroxypropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide (CID 169423379) is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-hydroxypropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-hydroxypropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-hydroxypropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide is O=C(NCCCO)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1.
What is the InChIKey of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-hydroxypropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is CMUYCDYKHQVVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O5/c30-23-6-1-4-20(16-23)11-14-33-28(38)26(22-5-2-12-31-17-22)35(29(39)25-18-40-19-34-25)24-9-7-21(8-10-24)27(37)32-13-3-15-36/h1-2,4-10,12,16-19,26,36H,3,11,13-15H2,(H,32,37)(H,33,38).
What are the key properties of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-hydroxypropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide?
N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-hydroxypropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 545.57 g/mol, XLogP of 3.07, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-hydroxypropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 169423379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).