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

C18H19N3OS — CID 68528116

IUPAC3-(3,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
SMILESCc1ccc(C#CC(=O)N2CCN(c3nccs3)CC2)cc1C
InChIInChI=1S/C18H19N3OS/c1-14-3-4-16(13-15(14)2)5-6-17(22)20-8-10-21(11-9-20)18-19-7-12-23-18/h3-4,7,12-13H,8-11H2,1-2H3
InChIKeyNVDRPNMVKYOHQU-UHFFFAOYSA-N
MW325.44 g/mol
LogP2.46
Rot. Bonds1

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

3-(3,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one (PubChem CID 68528116) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
PubChem CID68528116
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name3-(3,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
SMILESCc1ccc(C#CC(=O)N2CCN(c3nccs3)CC2)cc1C
InChIInChI=1S/C18H19N3OS/c1-14-3-4-16(13-15(14)2)5-6-17(22)20-8-10-21(11-9-20)18-19-7-12-23-18/h3-4,7,12-13H,8-11H2,1-2H3
InChIKeyNVDRPNMVKYOHQU-UHFFFAOYSA-N
XLogP2.46
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-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

1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-[3-(2-trimethylsilylethynyl)phenyl]prop-2-yn-1-one
CID 11516738
3-(3-acetylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
CID 11493816
(3-hydroxy-4-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 29051874
3-(2-nitrophenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
CID 68530752
(3,4-dimethylphenyl)-[2-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanone
CID 48504601
2-[4-[3-(4-fluoro-3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole
CID 68530558
N-[1-oxo-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-yl]acetamide
CID 24645578
(2-bromo-5-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 80973187
(2-hydroxy-4-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 29031368
(E)-3-(2,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 24618178
1-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 11587661
(2-fluoro-5-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 62511266

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one (CID 68528116) is 3-(3,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one is Cc1ccc(C#CC(=O)N2CCN(c3nccs3)CC2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one?
The InChIKey is NVDRPNMVKYOHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-14-3-4-16(13-15(14)2)5-6-17(22)20-8-10-21(11-9-20)18-19-7-12-23-18/h3-4,7,12-13H,8-11H2,1-2H3.
What are the key properties of 3-(3,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one?
3-(3,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one has a molecular weight of 325.44 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 68528116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).