(E)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-phenylbut-2-en-1-one

C20H25N3O2 — CID 98479498

IUPAC(E)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-phenylbut-2-en-1-one
SMILESC/C(=C\C(=O)N1CCN(Cc2nc(C)c(C)o2)CC1)c1ccccc1
InChIInChI=1S/C20H25N3O2/c1-15(18-7-5-4-6-8-18)13-20(24)23-11-9-22(10-12-23)14-19-21-16(2)17(3)25-19/h4-8,13H,9-12,14H2,1-3H3/b15-13+
InChIKeyPZRVIRKZMWKOIC-FYWRMAATSA-N
MW339.44 g/mol
LogP3.04
Rot. Bonds4

About (E)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-phenylbut-2-en-1-one

(E)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-phenylbut-2-en-1-one (PubChem CID 98479498) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (E)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-phenylbut-2-en-1-one
PubChem CID98479498
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(E)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-phenylbut-2-en-1-one
SMILESC/C(=C\C(=O)N1CCN(Cc2nc(C)c(C)o2)CC1)c1ccccc1
InChIInChI=1S/C20H25N3O2/c1-15(18-7-5-4-6-8-18)13-20(24)23-11-9-22(10-12-23)14-19-21-16(2)17(3)25-19/h4-8,13H,9-12,14H2,1-3H3/b15-13+
InChIKeyPZRVIRKZMWKOIC-FYWRMAATSA-N
XLogP3.04
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-phenylbut-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(Z)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-phenylbut-2-en-1-one
CID 56786947
2-amino-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119877124
3-amino-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 119877129
[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 56819755
(5-amino-2-methylphenyl)-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methanone
CID 120646222
[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-(1-propan-2-ylpyrazol-3-yl)methanone
CID 86945340
[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 124695444
2-(4,5-dimethyl-1,3-oxazol-2-yl)-1-phenylethanone
CID 134858282
2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propanoic acid
CID 62310484
[1-(aminomethyl)cyclopentyl]-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methanone
CID 122148379
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-thiophen-3-ylpiperazine-1-carboxamide
CID 75438160
2-amino-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 126782606

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-phenylbut-2-en-1-one?
The IUPAC name of (E)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-phenylbut-2-en-1-one (CID 98479498) is (E)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-phenylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-phenylbut-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-phenylbut-2-en-1-one is C/C(=C\C(=O)N1CCN(Cc2nc(C)c(C)o2)CC1)c1ccccc1.
What is the InChIKey of (E)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-phenylbut-2-en-1-one?
The InChIKey is PZRVIRKZMWKOIC-FYWRMAATSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-15(18-7-5-4-6-8-18)13-20(24)23-11-9-22(10-12-23)14-19-21-16(2)17(3)25-19/h4-8,13H,9-12,14H2,1-3H3/b15-13+.
What are the key properties of (E)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-phenylbut-2-en-1-one?
(E)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-phenylbut-2-en-1-one has a molecular weight of 339.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-phenylbut-2-en-1-one is sourced from PubChem (CID 98479498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).