(E)-3-(4-fluoro-3-methylphenyl)-4-methyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pent-2-en-1-one

C20H25FN4O2 — CID 110419613

IUPAC(E)-3-(4-fluoro-3-methylphenyl)-4-methyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pent-2-en-1-one
SMILESCc1nnc(N2CCN(C(=O)/C=C(/c3ccc(F)c(C)c3)C(C)C)CC2)o1
InChIInChI=1S/C20H25FN4O2/c1-13(2)17(16-5-6-18(21)14(3)11-16)12-19(26)24-7-9-25(10-8-24)20-23-22-15(4)27-20/h5-6,11-13H,7-10H2,1-4H3/b17-12+
InChIKeyUCZIPFPNGXTLRR-SFQUDFHCSA-N
MW372.44 g/mol
LogP3.21
Rot. Bonds4

About (E)-3-(4-fluoro-3-methylphenyl)-4-methyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pent-2-en-1-one

(E)-3-(4-fluoro-3-methylphenyl)-4-methyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pent-2-en-1-one (PubChem CID 110419613) has the molecular formula C20H25FN4O2 and a molecular weight of 372.44 g/mol. Its IUPAC name is (E)-3-(4-fluoro-3-methylphenyl)-4-methyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pent-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluoro-3-methylphenyl)-4-methyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pent-2-en-1-one
PubChem CID110419613
Molecular FormulaC20H25FN4O2
Molecular Weight372.44 g/mol
Exact Mass372.20
IUPAC Name(E)-3-(4-fluoro-3-methylphenyl)-4-methyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pent-2-en-1-one
SMILESCc1nnc(N2CCN(C(=O)/C=C(/c3ccc(F)c(C)c3)C(C)C)CC2)o1
InChIInChI=1S/C20H25FN4O2/c1-13(2)17(16-5-6-18(21)14(3)11-16)12-19(26)24-7-9-25(10-8-24)20-23-22-15(4)27-20/h5-6,11-13H,7-10H2,1-4H3/b17-12+
InChIKeyUCZIPFPNGXTLRR-SFQUDFHCSA-N
XLogP3.21
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluoro-3-methylphenyl)-4-methyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pent-2-en-1-one?
The IUPAC name of (E)-3-(4-fluoro-3-methylphenyl)-4-methyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pent-2-en-1-one (CID 110419613) is (E)-3-(4-fluoro-3-methylphenyl)-4-methyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pent-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluoro-3-methylphenyl)-4-methyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pent-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluoro-3-methylphenyl)-4-methyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pent-2-en-1-one is Cc1nnc(N2CCN(C(=O)/C=C(/c3ccc(F)c(C)c3)C(C)C)CC2)o1.
What is the InChIKey of (E)-3-(4-fluoro-3-methylphenyl)-4-methyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pent-2-en-1-one?
The InChIKey is UCZIPFPNGXTLRR-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H25FN4O2/c1-13(2)17(16-5-6-18(21)14(3)11-16)12-19(26)24-7-9-25(10-8-24)20-23-22-15(4)27-20/h5-6,11-13H,7-10H2,1-4H3/b17-12+.
What are the key properties of (E)-3-(4-fluoro-3-methylphenyl)-4-methyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pent-2-en-1-one?
(E)-3-(4-fluoro-3-methylphenyl)-4-methyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pent-2-en-1-one has a molecular weight of 372.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluoro-3-methylphenyl)-4-methyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pent-2-en-1-one is sourced from PubChem (CID 110419613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).