3-phenyl-1-(4-thiophen-3-ylpiperazin-1-yl)prop-2-yn-1-one;hydrochloride

C17H17ClN2OS — CID 24964744

IUPAC3-phenyl-1-(4-thiophen-3-ylpiperazin-1-yl)prop-2-yn-1-one;hydrochloride
SMILESCl.O=C(C#Cc1ccccc1)N1CCN(c2ccsc2)CC1
InChIInChI=1S/C17H16N2OS.ClH/c20-17(7-6-15-4-2-1-3-5-15)19-11-9-18(10-12-19)16-8-13-21-14-16;/h1-5,8,13-14H,9-12H2;1H
InChIKeyDOIUPOLCKCXOHM-UHFFFAOYSA-N
MW332.86 g/mol
LogP2.87
Rot. Bonds1

About 3-phenyl-1-(4-thiophen-3-ylpiperazin-1-yl)prop-2-yn-1-one;hydrochloride

3-phenyl-1-(4-thiophen-3-ylpiperazin-1-yl)prop-2-yn-1-one;hydrochloride (PubChem CID 24964744) has the molecular formula C17H17ClN2OS and a molecular weight of 332.86 g/mol. Its IUPAC name is 3-phenyl-1-(4-thiophen-3-ylpiperazin-1-yl)prop-2-yn-1-one;hydrochloride.

Molecular Properties

Compound Name3-phenyl-1-(4-thiophen-3-ylpiperazin-1-yl)prop-2-yn-1-one;hydrochloride
PubChem CID24964744
Molecular FormulaC17H17ClN2OS
Molecular Weight332.86 g/mol
Exact Mass332.08
IUPAC Name3-phenyl-1-(4-thiophen-3-ylpiperazin-1-yl)prop-2-yn-1-one;hydrochloride
SMILESCl.O=C(C#Cc1ccccc1)N1CCN(c2ccsc2)CC1
InChIInChI=1S/C17H16N2OS.ClH/c20-17(7-6-15-4-2-1-3-5-15)19-11-9-18(10-12-19)16-8-13-21-14-16;/h1-5,8,13-14H,9-12H2;1H
InChIKeyDOIUPOLCKCXOHM-UHFFFAOYSA-N
XLogP2.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 75382325
(4-phenylpiperazin-1-yl)-thiophen-3-ylmethanone
CID 110695891
1-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 68532452
1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-yn-1-one
CID 43502658
[4-(2-phenylethynyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 38027713
1-[4-(5-nitro-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 11515675
1-(3-phenylprop-2-ynoyl)pyrrolidine-3-carboxylic acid
CID 63007154
ethyl 2-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 68533900
1-[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 23969396
1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 122144748
1-(3-hydroxypyrrolidin-1-yl)-3-phenylprop-2-yn-1-one
CID 62917934
4-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 11187071

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(4-thiophen-3-ylpiperazin-1-yl)prop-2-yn-1-one;hydrochloride?
The IUPAC name of 3-phenyl-1-(4-thiophen-3-ylpiperazin-1-yl)prop-2-yn-1-one;hydrochloride (CID 24964744) is 3-phenyl-1-(4-thiophen-3-ylpiperazin-1-yl)prop-2-yn-1-one;hydrochloride.
What is the SMILES notation for 3-phenyl-1-(4-thiophen-3-ylpiperazin-1-yl)prop-2-yn-1-one;hydrochloride?
The canonical SMILES for 3-phenyl-1-(4-thiophen-3-ylpiperazin-1-yl)prop-2-yn-1-one;hydrochloride is Cl.O=C(C#Cc1ccccc1)N1CCN(c2ccsc2)CC1.
What is the InChIKey of 3-phenyl-1-(4-thiophen-3-ylpiperazin-1-yl)prop-2-yn-1-one;hydrochloride?
The InChIKey is DOIUPOLCKCXOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS.ClH/c20-17(7-6-15-4-2-1-3-5-15)19-11-9-18(10-12-19)16-8-13-21-14-16;/h1-5,8,13-14H,9-12H2;1H.
What are the key properties of 3-phenyl-1-(4-thiophen-3-ylpiperazin-1-yl)prop-2-yn-1-one;hydrochloride?
3-phenyl-1-(4-thiophen-3-ylpiperazin-1-yl)prop-2-yn-1-one;hydrochloride has a molecular weight of 332.86 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(4-thiophen-3-ylpiperazin-1-yl)prop-2-yn-1-one;hydrochloride is sourced from PubChem (CID 24964744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).