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

C29H27FN4O5 — CID 156906609

IUPACN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(OC2CCOC2)cc1
InChIInChI=1S/C29H27FN4O5/c30-22-5-1-3-20(15-22)10-13-32-28(35)27(21-4-2-12-31-16-21)34(29(36)26-18-38-19-33-26)23-6-8-24(9-7-23)39-25-11-14-37-17-25/h1-9,12,15-16,18-19,25,27H,10-11,13-14,17H2,(H,32,35)
InChIKeyFRXMHZHXACZFFE-UHFFFAOYSA-N
MW530.56 g/mol
LogP4.12
Rot. Bonds10

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

N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 156906609) has the molecular formula C29H27FN4O5 and a molecular weight of 530.56 g/mol. Its IUPAC name is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carboxamide
PubChem CID156906609
Molecular FormulaC29H27FN4O5
Molecular Weight530.56 g/mol
Exact Mass530.20
IUPAC NameN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(OC2CCOC2)cc1
InChIInChI=1S/C29H27FN4O5/c30-22-5-1-3-20(15-22)10-13-32-28(35)27(21-4-2-12-31-16-21)34(29(36)26-18-38-19-33-26)23-6-8-24(9-7-23)39-25-11-14-37-17-25/h1-9,12,15-16,18-19,25,27H,10-11,13-14,17H2,(H,32,35)
InChIKeyFRXMHZHXACZFFE-UHFFFAOYSA-N
XLogP4.12
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carboxamide (CID 156906609) is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(oxolan-3-yloxy)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-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carboxamide is O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(OC2CCOC2)cc1.
What is the InChIKey of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is FRXMHZHXACZFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O5/c30-22-5-1-3-20(15-22)10-13-32-28(35)27(21-4-2-12-31-16-21)34(29(36)26-18-38-19-33-26)23-6-8-24(9-7-23)39-25-11-14-37-17-25/h1-9,12,15-16,18-19,25,27H,10-11,13-14,17H2,(H,32,35).
What are the key properties of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carboxamide?
N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 530.56 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 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-(oxolan-3-yloxy)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).