5-fluoro-2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]benzonitrile

C16H15FN4O2 — CID 84596123

IUPAC5-fluoro-2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]benzonitrile
SMILESCc1cc(C(=O)N2CCN(c3ccc(F)cc3C#N)CC2)on1
InChIInChI=1S/C16H15FN4O2/c1-11-8-15(23-19-11)16(22)21-6-4-20(5-7-21)14-3-2-13(17)9-12(14)10-18/h2-3,8-9H,4-7H2,1H3
InChIKeyVUAFXQBOPZELLE-UHFFFAOYSA-N
MW314.32 g/mol
LogP1.96
Rot. Bonds2

About 5-fluoro-2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]benzonitrile

5-fluoro-2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]benzonitrile (PubChem CID 84596123) has the molecular formula C16H15FN4O2 and a molecular weight of 314.32 g/mol. Its IUPAC name is 5-fluoro-2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]benzonitrile
PubChem CID84596123
Molecular FormulaC16H15FN4O2
Molecular Weight314.32 g/mol
Exact Mass314.12
IUPAC Name5-fluoro-2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]benzonitrile
SMILESCc1cc(C(=O)N2CCN(c3ccc(F)cc3C#N)CC2)on1
InChIInChI=1S/C16H15FN4O2/c1-11-8-15(23-19-11)16(22)21-6-4-20(5-7-21)14-3-2-13(17)9-12(14)10-18/h2-3,8-9H,4-7H2,1H3
InChIKeyVUAFXQBOPZELLE-UHFFFAOYSA-N
XLogP1.96
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]benzonitrile
CID 71996595
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215
(3-methyl-1,2-oxazol-5-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825860
(3,5-dimethylphenyl)-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone
CID 32517272
2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile
CID 133355102
2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile
CID 133318009
furan-3-yl-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone
CID 32532619
[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 133456473
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carboxamide
CID 86869220
methyl 4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carboxylate
CID 78904854
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[3-[(4-fluorophenyl)methyl]-1,2-oxazol-5-yl]methanone
CID 42211682

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 5-fluoro-2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]benzonitrile (CID 84596123) is 5-fluoro-2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]benzonitrile is Cc1cc(C(=O)N2CCN(c3ccc(F)cc3C#N)CC2)on1.
What is the InChIKey of 5-fluoro-2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]benzonitrile?
The InChIKey is VUAFXQBOPZELLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2/c1-11-8-15(23-19-11)16(22)21-6-4-20(5-7-21)14-3-2-13(17)9-12(14)10-18/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 5-fluoro-2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]benzonitrile?
5-fluoro-2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]benzonitrile has a molecular weight of 314.32 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 84596123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).