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

C18H17N3O2S — CID 11493816

IUPAC3-(3-acetylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
SMILESCC(=O)c1cccc(C#CC(=O)N2CCN(c3nccs3)CC2)c1
InChIInChI=1S/C18H17N3O2S/c1-14(22)16-4-2-3-15(13-16)5-6-17(23)20-8-10-21(11-9-20)18-19-7-12-24-18/h2-4,7,12-13H,8-11H2,1H3
InChIKeyNOELJTIBLBERMX-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.05
Rot. Bonds2

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

3-(3-acetylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one (PubChem CID 11493816) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-(3-acetylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-(3-acetylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
PubChem CID11493816
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name3-(3-acetylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
SMILESCC(=O)c1cccc(C#CC(=O)N2CCN(c3nccs3)CC2)c1
InChIInChI=1S/C18H17N3O2S/c1-14(22)16-4-2-3-15(13-16)5-6-17(23)20-8-10-21(11-9-20)18-19-7-12-24-18/h2-4,7,12-13H,8-11H2,1H3
InChIKeyNOELJTIBLBERMX-UHFFFAOYSA-N
XLogP2.05
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(3,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
CID 68528116
3-(2-nitrophenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
CID 68530752
N-[3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 36818842
1-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 11587661
(2,6-dihydroxyphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 103748970
(3-hydroxy-4-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 29051874
[3-(pyrazol-1-ylmethyl)phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 70744403
N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-2-yl]benzamide
CID 42932037
1-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 68532452
4-acetyl-N-[4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 43040246
1-(3-fluorophenyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 62052707

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one?
The IUPAC name of 3-(3-acetylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one (CID 11493816) is 3-(3-acetylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 3-(3-acetylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 3-(3-acetylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one is CC(=O)c1cccc(C#CC(=O)N2CCN(c3nccs3)CC2)c1.
What is the InChIKey of 3-(3-acetylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one?
The InChIKey is NOELJTIBLBERMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-14(22)16-4-2-3-15(13-16)5-6-17(23)20-8-10-21(11-9-20)18-19-7-12-24-18/h2-4,7,12-13H,8-11H2,1H3.
What are the key properties of 3-(3-acetylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one?
3-(3-acetylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one has a molecular weight of 339.42 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 11493816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).