4-acetyl-N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]piperazine-1-carboximidamide

C25H28FN5O2 — CID 18693389

IUPAC4-acetyl-N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]piperazine-1-carboximidamide
SMILESCC(=O)N1CCN(/C(N)=N/Cc2cc(C(C)c3ccc(-c4ccccc4)c(F)c3)on2)CC1
InChIInChI=1S/C25H28FN5O2/c1-17(20-8-9-22(23(26)14-20)19-6-4-3-5-7-19)24-15-21(29-33-24)16-28-25(27)31-12-10-30(11-13-31)18(2)32/h3-9,14-15,17H,10-13,16H2,1-2H3,(H2,27,28)
InChIKeyLUKGNZPGULGXDP-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.61
Rot. Bonds5

About 4-acetyl-N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]piperazine-1-carboximidamide

4-acetyl-N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]piperazine-1-carboximidamide (PubChem CID 18693389) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-acetyl-N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]piperazine-1-carboximidamide
PubChem CID18693389
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name4-acetyl-N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]piperazine-1-carboximidamide
SMILESCC(=O)N1CCN(/C(N)=N/Cc2cc(C(C)c3ccc(-c4ccccc4)c(F)c3)on2)CC1
InChIInChI=1S/C25H28FN5O2/c1-17(20-8-9-22(23(26)14-20)19-6-4-3-5-7-19)24-15-21(29-33-24)16-28-25(27)31-12-10-30(11-13-31)18(2)32/h3-9,14-15,17H,10-13,16H2,1-2H3,(H2,27,28)
InChIKeyLUKGNZPGULGXDP-UHFFFAOYSA-N
XLogP3.61
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]piperazine-1-carboximidamide (CID 18693389) is 4-acetyl-N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]piperazine-1-carboximidamide is CC(=O)N1CCN(/C(N)=N/Cc2cc(C(C)c3ccc(-c4ccccc4)c(F)c3)on2)CC1.
What is the InChIKey of 4-acetyl-N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]piperazine-1-carboximidamide?
The InChIKey is LUKGNZPGULGXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-17(20-8-9-22(23(26)14-20)19-6-4-3-5-7-19)24-15-21(29-33-24)16-28-25(27)31-12-10-30(11-13-31)18(2)32/h3-9,14-15,17H,10-13,16H2,1-2H3,(H2,27,28).
What are the key properties of 4-acetyl-N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]piperazine-1-carboximidamide?
4-acetyl-N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]piperazine-1-carboximidamide has a molecular weight of 449.53 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 18693389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).