1-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one

C17H17N3OS — CID 68532452

IUPAC1-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
SMILESCc1cnc(N2CCN(C(=O)C#Cc3ccccc3)CC2)s1
InChIInChI=1S/C17H17N3OS/c1-14-13-18-17(22-14)20-11-9-19(10-12-20)16(21)8-7-15-5-3-2-4-6-15/h2-6,13H,9-12H2,1H3
InChIKeyTXUFZXBICXCRJN-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.15
Rot. Bonds1

About 1-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one

1-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one (PubChem CID 68532452) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
PubChem CID68532452
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name1-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
SMILESCc1cnc(N2CCN(C(=O)C#Cc3ccccc3)CC2)s1
InChIInChI=1S/C17H17N3OS/c1-14-13-18-17(22-14)20-11-9-19(10-12-20)16(21)8-7-15-5-3-2-4-6-15/h2-6,13H,9-12H2,1H3
InChIKeyTXUFZXBICXCRJN-UHFFFAOYSA-N
XLogP2.15
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(5-nitro-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 11515675
ethyl 2-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 68533900
1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 75382325
cyclopropyl-[4-(5-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 165434688
3-phenyl-1-(4-thiophen-3-ylpiperazin-1-yl)prop-2-yn-1-one;hydrochloride
CID 24964744
2-(4-fluorophenoxy)-1-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 133309355
1,3-benzodioxol-5-yl-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 133309338
(2,4-dichlorophenyl)-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 133309329
3-(3,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
CID 68528116
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
1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-yn-1-one
CID 43502658

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one (CID 68532452) is 1-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one is Cc1cnc(N2CCN(C(=O)C#Cc3ccccc3)CC2)s1.
What is the InChIKey of 1-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one?
The InChIKey is TXUFZXBICXCRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-14-13-18-17(22-14)20-11-9-19(10-12-20)16(21)8-7-15-5-3-2-4-6-15/h2-6,13H,9-12H2,1H3.
What are the key properties of 1-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one?
1-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one has a molecular weight of 311.41 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 68532452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).