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

C21H23N3OSSi — CID 11516738

IUPAC1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-[3-(2-trimethylsilylethynyl)phenyl]prop-2-yn-1-one
SMILESC[Si](C)(C)C#Cc1cccc(C#CC(=O)N2CCN(c3nccs3)CC2)c1
InChIInChI=1S/C21H23N3OSSi/c1-27(2,3)16-9-19-6-4-5-18(17-19)7-8-20(25)23-11-13-24(14-12-23)21-22-10-15-26-21/h4-6,10,15,17H,11-14H2,1-3H3
InChIKeyKEEKBXXCRZBKAD-UHFFFAOYSA-N
MW393.59 g/mol
LogP3.07
Rot. Bonds1

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

1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-[3-(2-trimethylsilylethynyl)phenyl]prop-2-yn-1-one (PubChem CID 11516738) has the molecular formula C21H23N3OSSi and a molecular weight of 393.59 g/mol. Its IUPAC name is 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-[3-(2-trimethylsilylethynyl)phenyl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-[3-(2-trimethylsilylethynyl)phenyl]prop-2-yn-1-one
PubChem CID11516738
Molecular FormulaC21H23N3OSSi
Molecular Weight393.59 g/mol
Exact Mass393.13
IUPAC Name1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-[3-(2-trimethylsilylethynyl)phenyl]prop-2-yn-1-one
SMILESC[Si](C)(C)C#Cc1cccc(C#CC(=O)N2CCN(c3nccs3)CC2)c1
InChIInChI=1S/C21H23N3OSSi/c1-27(2,3)16-9-19-6-4-5-18(17-19)7-8-20(25)23-11-13-24(14-12-23)21-22-10-15-26-21/h4-6,10,15,17H,11-14H2,1-3H3
InChIKeyKEEKBXXCRZBKAD-UHFFFAOYSA-N
XLogP3.07
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.59
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-acetylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
CID 11493816
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
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
1-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 68532452
(3-hydroxy-4-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 29051874
2-(3-propan-2-ylphenoxy)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 55821876
N-[3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 36818842
3-fluoro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid
CID 62649639
cyclopropyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 53498835
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 158048076

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-[3-(2-trimethylsilylethynyl)phenyl]prop-2-yn-1-one?
The IUPAC name of 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-[3-(2-trimethylsilylethynyl)phenyl]prop-2-yn-1-one (CID 11516738) is 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-[3-(2-trimethylsilylethynyl)phenyl]prop-2-yn-1-one.
What is the SMILES notation for 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-[3-(2-trimethylsilylethynyl)phenyl]prop-2-yn-1-one?
The canonical SMILES for 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-[3-(2-trimethylsilylethynyl)phenyl]prop-2-yn-1-one is C[Si](C)(C)C#Cc1cccc(C#CC(=O)N2CCN(c3nccs3)CC2)c1.
What is the InChIKey of 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-[3-(2-trimethylsilylethynyl)phenyl]prop-2-yn-1-one?
The InChIKey is KEEKBXXCRZBKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OSSi/c1-27(2,3)16-9-19-6-4-5-18(17-19)7-8-20(25)23-11-13-24(14-12-23)21-22-10-15-26-21/h4-6,10,15,17H,11-14H2,1-3H3.
What are the key properties of 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-[3-(2-trimethylsilylethynyl)phenyl]prop-2-yn-1-one?
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-[3-(2-trimethylsilylethynyl)phenyl]prop-2-yn-1-one has a molecular weight of 393.59 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-[3-(2-trimethylsilylethynyl)phenyl]prop-2-yn-1-one is sourced from PubChem (CID 11516738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).