4-acetyl-N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide

C24H26FN5O2 — CID 54259435

IUPAC4-acetyl-N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide
SMILESCC(=O)N1CCN(C(N)=Nc2cc(C(C)c3ccc(-c4ccccc4F)cc3)no2)CC1
InChIInChI=1S/C24H26FN5O2/c1-16(18-7-9-19(10-8-18)20-5-3-4-6-21(20)25)22-15-23(32-28-22)27-24(26)30-13-11-29(12-14-30)17(2)31/h3-10,15-16H,11-14H2,1-2H3,(H2,26,27)
InChIKeyRCKZCNGCALDEDR-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.74
Rot. Bonds4

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

4-acetyl-N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide (PubChem CID 54259435) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 4-acetyl-N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide
PubChem CID54259435
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Name4-acetyl-N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide
SMILESCC(=O)N1CCN(C(N)=Nc2cc(C(C)c3ccc(-c4ccccc4F)cc3)no2)CC1
InChIInChI=1S/C24H26FN5O2/c1-16(18-7-9-19(10-8-18)20-5-3-4-6-21(20)25)22-15-23(32-28-22)27-24(26)30-13-11-29(12-14-30)17(2)31/h3-10,15-16H,11-14H2,1-2H3,(H2,26,27)
InChIKeyRCKZCNGCALDEDR-UHFFFAOYSA-N
XLogP3.74
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.74
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'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide (CID 54259435) is 4-acetyl-N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide is CC(=O)N1CCN(C(N)=Nc2cc(C(C)c3ccc(-c4ccccc4F)cc3)no2)CC1.
What is the InChIKey of 4-acetyl-N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide?
The InChIKey is RCKZCNGCALDEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-16(18-7-9-19(10-8-18)20-5-3-4-6-21(20)25)22-15-23(32-28-22)27-24(26)30-13-11-29(12-14-30)17(2)31/h3-10,15-16H,11-14H2,1-2H3,(H2,26,27).
What are the key properties of 4-acetyl-N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide?
4-acetyl-N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide has a molecular weight of 435.50 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide is sourced from PubChem (CID 54259435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).