(E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-3-(2-fluorophenyl)-2-methylprop-2-en-1-one

C18H21FN4O2 — CID 110417316

IUPAC(E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-3-(2-fluorophenyl)-2-methylprop-2-en-1-one
SMILESCCc1nnc(N2CCN(C(=O)/C(C)=C/c3ccccc3F)CC2)o1
InChIInChI=1S/C18H21FN4O2/c1-3-16-20-21-18(25-16)23-10-8-22(9-11-23)17(24)13(2)12-14-6-4-5-7-15(14)19/h4-7,12H,3,8-11H2,1-2H3/b13-12+
InChIKeyQLFBTGMHBRTRGJ-OUKQBFOZSA-N
MW344.39 g/mol
LogP2.52
Rot. Bonds4

About (E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-3-(2-fluorophenyl)-2-methylprop-2-en-1-one

(E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-3-(2-fluorophenyl)-2-methylprop-2-en-1-one (PubChem CID 110417316) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is (E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-3-(2-fluorophenyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-3-(2-fluorophenyl)-2-methylprop-2-en-1-one
PubChem CID110417316
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name(E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-3-(2-fluorophenyl)-2-methylprop-2-en-1-one
SMILESCCc1nnc(N2CCN(C(=O)/C(C)=C/c3ccccc3F)CC2)o1
InChIInChI=1S/C18H21FN4O2/c1-3-16-20-21-18(25-16)23-10-8-22(9-11-23)17(24)13(2)12-14-6-4-5-7-15(14)19/h4-7,12H,3,8-11H2,1-2H3/b13-12+
InChIKeyQLFBTGMHBRTRGJ-OUKQBFOZSA-N
XLogP2.52
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 110665148
(E)-3-(2-fluorophenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylprop-2-en-1-one
CID 110298667
(E)-3-(2-fluorophenyl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 110298665
1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110665149
1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110603080
methyl 4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxylate
CID 110419224
2-[4-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110618816
[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 110417276
1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-4-(2-methylphenyl)butan-1-one
CID 110419867
1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)pentan-1-one
CID 110610777
(E)-3-(2-fluorophenyl)-2-methyl-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 110298678
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 889083

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-3-(2-fluorophenyl)-2-methylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-3-(2-fluorophenyl)-2-methylprop-2-en-1-one (CID 110417316) is (E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-3-(2-fluorophenyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-3-(2-fluorophenyl)-2-methylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-3-(2-fluorophenyl)-2-methylprop-2-en-1-one is CCc1nnc(N2CCN(C(=O)/C(C)=C/c3ccccc3F)CC2)o1.
What is the InChIKey of (E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-3-(2-fluorophenyl)-2-methylprop-2-en-1-one?
The InChIKey is QLFBTGMHBRTRGJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-3-16-20-21-18(25-16)23-10-8-22(9-11-23)17(24)13(2)12-14-6-4-5-7-15(14)19/h4-7,12H,3,8-11H2,1-2H3/b13-12+.
What are the key properties of (E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-3-(2-fluorophenyl)-2-methylprop-2-en-1-one?
(E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-3-(2-fluorophenyl)-2-methylprop-2-en-1-one has a molecular weight of 344.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-3-(2-fluorophenyl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 110417316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).