(Z)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(2-fluorophenyl)but-2-en-1-one

C18H23FN2O3S — CID 60575584

IUPAC(Z)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(2-fluorophenyl)but-2-en-1-one
SMILESC/C(=C/C(=O)N1CCN(C2CCS(=O)(=O)C2)CC1)c1ccccc1F
InChIInChI=1S/C18H23FN2O3S/c1-14(16-4-2-3-5-17(16)19)12-18(22)21-9-7-20(8-10-21)15-6-11-25(23,24)13-15/h2-5,12,15H,6-11,13H2,1H3/b14-12-
InChIKeyHVGKSUIFZILWLW-OWBHPGMISA-N
MW366.46 g/mol
LogP1.56
Rot. Bonds3

About (Z)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(2-fluorophenyl)but-2-en-1-one

(Z)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(2-fluorophenyl)but-2-en-1-one (PubChem CID 60575584) has the molecular formula C18H23FN2O3S and a molecular weight of 366.46 g/mol. Its IUPAC name is (Z)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(2-fluorophenyl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(2-fluorophenyl)but-2-en-1-one
PubChem CID60575584
Molecular FormulaC18H23FN2O3S
Molecular Weight366.46 g/mol
Exact Mass366.14
IUPAC Name(Z)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(2-fluorophenyl)but-2-en-1-one
SMILESC/C(=C/C(=O)N1CCN(C2CCS(=O)(=O)C2)CC1)c1ccccc1F
InChIInChI=1S/C18H23FN2O3S/c1-14(16-4-2-3-5-17(16)19)12-18(22)21-9-7-20(8-10-21)15-6-11-25(23,24)13-15/h2-5,12,15H,6-11,13H2,1H3/b14-12-
InChIKeyHVGKSUIFZILWLW-OWBHPGMISA-N
XLogP1.56
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(2-fluorophenyl)but-2-en-1-one with MolForge

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Related Compounds

(E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 134033946
N-(2,6-difluorophenyl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109678
3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one
CID 126781789
(E)-3-(3-chlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 134033949
3-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-en-1-one
CID 110903828
(2,3-dichlorophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 134033948
(E)-3-(2,4-dichlorophenyl)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 8857598
(4-cyclopentylpiperazin-1-yl)-(2-fluorophenyl)methanone
CID 796441
2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 84855092
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 85026741
(2-anilinophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 71944338
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone
CID 17437748

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(2-fluorophenyl)but-2-en-1-one?
The IUPAC name of (Z)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(2-fluorophenyl)but-2-en-1-one (CID 60575584) is (Z)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(2-fluorophenyl)but-2-en-1-one.
What is the SMILES notation for (Z)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(2-fluorophenyl)but-2-en-1-one?
The canonical SMILES for (Z)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(2-fluorophenyl)but-2-en-1-one is C/C(=C/C(=O)N1CCN(C2CCS(=O)(=O)C2)CC1)c1ccccc1F.
What is the InChIKey of (Z)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(2-fluorophenyl)but-2-en-1-one?
The InChIKey is HVGKSUIFZILWLW-OWBHPGMISA-N. The full InChI is InChI=1S/C18H23FN2O3S/c1-14(16-4-2-3-5-17(16)19)12-18(22)21-9-7-20(8-10-21)15-6-11-25(23,24)13-15/h2-5,12,15H,6-11,13H2,1H3/b14-12-.
What are the key properties of (Z)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(2-fluorophenyl)but-2-en-1-one?
(Z)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(2-fluorophenyl)but-2-en-1-one has a molecular weight of 366.46 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(2-fluorophenyl)but-2-en-1-one is sourced from PubChem (CID 60575584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).