N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]prop-2-enamide

C25H27FN4O3 — CID 154856958

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]prop-2-enamide
SMILESC=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1
InChIInChI=1S/C25H27FN4O3/c1-5-22(31)30(21-15-20(33-29-21)25(2,3)4)23(18-9-7-12-27-16-18)24(32)28-13-11-17-8-6-10-19(26)14-17/h5-10,12,14-16,23H,1,11,13H2,2-4H3,(H,28,32)
InChIKeyIIIMAJHNXHUPPG-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.13
Rot. Bonds8

About N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]prop-2-enamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]prop-2-enamide (PubChem CID 154856958) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]prop-2-enamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]prop-2-enamide
PubChem CID154856958
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]prop-2-enamide
SMILESC=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1
InChIInChI=1S/C25H27FN4O3/c1-5-22(31)30(21-15-20(33-29-21)25(2,3)4)23(18-9-7-12-27-16-18)24(32)28-13-11-17-8-6-10-19(26)14-17/h5-10,12,14-16,23H,1,11,13H2,2-4H3,(H,28,32)
InChIKeyIIIMAJHNXHUPPG-UHFFFAOYSA-N
XLogP4.13
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.13
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-(5-tert-butyl-1,2-oxazol-3-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]prop-2-enamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]prop-2-enamide (CID 154856958) is N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]prop-2-enamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]prop-2-enamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]prop-2-enamide is C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]prop-2-enamide?
The InChIKey is IIIMAJHNXHUPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-5-22(31)30(21-15-20(33-29-21)25(2,3)4)23(18-9-7-12-27-16-18)24(32)28-13-11-17-8-6-10-19(26)14-17/h5-10,12,14-16,23H,1,11,13H2,2-4H3,(H,28,32).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]prop-2-enamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]prop-2-enamide has a molecular weight of 450.51 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]prop-2-enamide is sourced from PubChem (CID 154856958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).