3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-[4-(3-oxopiperazin-1-yl)phenyl]propanamide

C22H21FN4O3 — CID 78866393

IUPAC3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-[4-(3-oxopiperazin-1-yl)phenyl]propanamide
SMILESO=C1CN(c2ccc(NC(=O)CCc3ncc(-c4ccccc4F)o3)cc2)CCN1
InChIInChI=1S/C22H21FN4O3/c23-18-4-2-1-3-17(18)19-13-25-22(30-19)10-9-20(28)26-15-5-7-16(8-6-15)27-12-11-24-21(29)14-27/h1-8,13H,9-12,14H2,(H,24,29)(H,26,28)
InChIKeyTWLFBMPRMGGGIY-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.99
Rot. Bonds6

About 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-[4-(3-oxopiperazin-1-yl)phenyl]propanamide

3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-[4-(3-oxopiperazin-1-yl)phenyl]propanamide (PubChem CID 78866393) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-[4-(3-oxopiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-[4-(3-oxopiperazin-1-yl)phenyl]propanamide
PubChem CID78866393
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-[4-(3-oxopiperazin-1-yl)phenyl]propanamide
SMILESO=C1CN(c2ccc(NC(=O)CCc3ncc(-c4ccccc4F)o3)cc2)CCN1
InChIInChI=1S/C22H21FN4O3/c23-18-4-2-1-3-17(18)19-13-25-22(30-19)10-9-20(28)26-15-5-7-16(8-6-15)27-12-11-24-21(29)14-27/h1-8,13H,9-12,14H2,(H,24,29)(H,26,28)
InChIKeyTWLFBMPRMGGGIY-UHFFFAOYSA-N
XLogP2.99
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]cyclopropanecarboxamide
CID 26059317
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide
CID 55487313
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-(4-nitrophenyl)propanamide
CID 16600080
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide
CID 46480401
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]propanamide
CID 55497254
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-(4-fluorophenyl)propanamide
CID 16583617
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-(2-piperazin-1-ylethyl)propanamide
CID 119446701
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[4-(3-oxopiperazin-1-yl)phenyl]propanamide
CID 86991458
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-pyrrolidin-3-ylpropanamide
CID 119451502
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-(1-methylpyrazol-3-yl)propanamide
CID 18152741
3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 110333919
N-(2-bromophenyl)-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-[4-(3-oxopiperazin-1-yl)phenyl]propanamide?
The IUPAC name of 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-[4-(3-oxopiperazin-1-yl)phenyl]propanamide (CID 78866393) is 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-[4-(3-oxopiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-[4-(3-oxopiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-[4-(3-oxopiperazin-1-yl)phenyl]propanamide is O=C1CN(c2ccc(NC(=O)CCc3ncc(-c4ccccc4F)o3)cc2)CCN1.
What is the InChIKey of 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-[4-(3-oxopiperazin-1-yl)phenyl]propanamide?
The InChIKey is TWLFBMPRMGGGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c23-18-4-2-1-3-17(18)19-13-25-22(30-19)10-9-20(28)26-15-5-7-16(8-6-15)27-12-11-24-21(29)14-27/h1-8,13H,9-12,14H2,(H,24,29)(H,26,28).
What are the key properties of 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-[4-(3-oxopiperazin-1-yl)phenyl]propanamide?
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-[4-(3-oxopiperazin-1-yl)phenyl]propanamide has a molecular weight of 408.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-[4-(3-oxopiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 78866393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).