(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one

C25H24N2O2S — CID 9303530

IUPAC(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc(-c4ccccc4)s3)CC2)cc1
InChIInChI=1S/C25H24N2O2S/c1-19(28)20-7-9-22(10-8-20)26-15-17-27(18-16-26)25(29)14-12-23-11-13-24(30-23)21-5-3-2-4-6-21/h2-14H,15-18H2,1H3/b14-12+
InChIKeyPCEAXWKMGBDFCK-WYMLVPIESA-N
MW416.55 g/mol
LogP4.98
Rot. Bonds5

About (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one

(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one (PubChem CID 9303530) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
PubChem CID9303530
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc(-c4ccccc4)s3)CC2)cc1
InChIInChI=1S/C25H24N2O2S/c1-19(28)20-7-9-22(10-8-20)26-15-17-27(18-16-26)25(29)14-12-23-11-13-24(30-23)21-5-3-2-4-6-21/h2-14H,15-18H2,1H3/b14-12+
InChIKeyPCEAXWKMGBDFCK-WYMLVPIESA-N
XLogP4.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.98
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-acetylphenyl)piperazin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one (CID 9303530) is (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one is CC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc(-c4ccccc4)s3)CC2)cc1.
What is the InChIKey of (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is PCEAXWKMGBDFCK-WYMLVPIESA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-19(28)20-7-9-22(10-8-20)26-15-17-27(18-16-26)25(29)14-12-23-11-13-24(30-23)21-5-3-2-4-6-21/h2-14H,15-18H2,1H3/b14-12+.
What are the key properties of (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one?
(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 416.55 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 9303530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).