(E)-3-(2,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one

C18H21N3OS — CID 24618178

IUPAC(E)-3-(2,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(c3nccs3)CC2)c(C)c1
InChIInChI=1S/C18H21N3OS/c1-14-3-4-16(15(2)13-14)5-6-17(22)20-8-10-21(11-9-20)18-19-7-12-23-18/h3-7,12-13H,8-11H2,1-2H3/b6-5+
InChIKeyKEXPDIIRJPHNNC-AATRIKPKSA-N
MW327.45 g/mol
LogP3.12
Rot. Bonds3

About (E)-3-(2,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(2,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 24618178) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is (E)-3-(2,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID24618178
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name(E)-3-(2,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(c3nccs3)CC2)c(C)c1
InChIInChI=1S/C18H21N3OS/c1-14-3-4-16(15(2)13-14)5-6-17(22)20-8-10-21(11-9-20)18-19-7-12-23-18/h3-7,12-13H,8-11H2,1-2H3/b6-5+
InChIKeyKEXPDIIRJPHNNC-AATRIKPKSA-N
XLogP3.12
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(2,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-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

Related Compounds

(E)-3-(2,4-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 80706744
(E)-3-(2,4-dimethylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 60703625
(E)-3-(2,4-dimethylphenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 112708519
3-(2,4-dimethylphenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126771884
(E)-3-(2,4-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 51305566
1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74871766
(2-hydroxy-4-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 29031368
(2-bromo-5-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 80973187
(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 51306370
(2-fluoro-5-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 62511266
(3-hydroxy-4-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 29051874
[3-(4-methylphenyl)thiophen-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 134044933

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one (CID 24618178) is (E)-3-(2,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCN(c3nccs3)CC2)c(C)c1.
What is the InChIKey of (E)-3-(2,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KEXPDIIRJPHNNC-AATRIKPKSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-14-3-4-16(15(2)13-14)5-6-17(22)20-8-10-21(11-9-20)18-19-7-12-23-18/h3-7,12-13H,8-11H2,1-2H3/b6-5+.
What are the key properties of (E)-3-(2,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 327.45 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 24618178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).