2-(1,1-dioxothiolan-3-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride

C16H22ClFN2O3S — CID 120737347

IUPAC2-(1,1-dioxothiolan-3-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CC1CCS(=O)(=O)C1)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C16H21FN2O3S.ClH/c17-14-3-1-2-13(9-14)15-10-18-5-6-19(15)16(20)8-12-4-7-23(21,22)11-12;/h1-3,9,12,15,18H,4-8,10-11H2;1H
InChIKeyLVRHHOAMBALSCP-UHFFFAOYSA-N
MW376.88 g/mol
LogP1.55
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride

2-(1,1-dioxothiolan-3-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride (PubChem CID 120737347) has the molecular formula C16H22ClFN2O3S and a molecular weight of 376.88 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
PubChem CID120737347
Molecular FormulaC16H22ClFN2O3S
Molecular Weight376.88 g/mol
Exact Mass376.10
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CC1CCS(=O)(=O)C1)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C16H21FN2O3S.ClH/c17-14-3-1-2-13(9-14)15-10-18-5-6-19(15)16(20)8-12-4-7-23(21,22)11-12;/h1-3,9,12,15,18H,4-8,10-11H2;1H
InChIKeyLVRHHOAMBALSCP-UHFFFAOYSA-N
XLogP1.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclobutyl-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120736006
(1,1-dioxothiolan-3-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120736331
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120735849
N-[2-[2-(3-fluorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide;hydrochloride
CID 120737437
2-ethylsulfonyl-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120736236
1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(oxolan-3-yl)propan-1-one;hydrochloride
CID 120736841
3-ethyl-1-[2-(3-fluorophenyl)piperazin-1-yl]pentan-1-one
CID 120736504
2-(4-fluorophenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120736085
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride
CID 120736155
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(4-hydroxyphenyl)sulfanylethanone;hydrochloride
CID 120737545
4-fluoro-N-[3-[2-(3-fluorophenyl)piperazin-1-yl]-3-oxopropyl]benzamide
CID 120737596
N,N-diethyl-2-[2-(3-fluorophenyl)piperazin-1-yl]-2-oxoethanesulfonamide;hydrochloride
CID 120737225

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride (CID 120737347) is 2-(1,1-dioxothiolan-3-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride is Cl.O=C(CC1CCS(=O)(=O)C1)N1CCNCC1c1cccc(F)c1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is LVRHHOAMBALSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3S.ClH/c17-14-3-1-2-13(9-14)15-10-18-5-6-19(15)16(20)8-12-4-7-23(21,22)11-12;/h1-3,9,12,15,18H,4-8,10-11H2;1H.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride?
2-(1,1-dioxothiolan-3-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 376.88 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 120737347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).