3-(1,1-dioxothiolan-3-yl)-1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]propan-1-one

C18H25FN2O3S — CID 110617347

IUPAC3-(1,1-dioxothiolan-3-yl)-1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]propan-1-one
SMILESCN1CCN(C(=O)CCC2CCS(=O)(=O)C2)CC1c1ccc(F)cc1
InChIInChI=1S/C18H25FN2O3S/c1-20-9-10-21(12-17(20)15-3-5-16(19)6-4-15)18(22)7-2-14-8-11-25(23,24)13-14/h3-6,14,17H,2,7-13H2,1H3
InChIKeyCUGSKPBAFAKTFH-UHFFFAOYSA-N
MW368.47 g/mol
LogP1.86
Rot. Bonds4

About 3-(1,1-dioxothiolan-3-yl)-1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]propan-1-one

3-(1,1-dioxothiolan-3-yl)-1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]propan-1-one (PubChem CID 110617347) has the molecular formula C18H25FN2O3S and a molecular weight of 368.47 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]propan-1-one
PubChem CID110617347
Molecular FormulaC18H25FN2O3S
Molecular Weight368.47 g/mol
Exact Mass368.16
IUPAC Name3-(1,1-dioxothiolan-3-yl)-1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]propan-1-one
SMILESCN1CCN(C(=O)CCC2CCS(=O)(=O)C2)CC1c1ccc(F)cc1
InChIInChI=1S/C18H25FN2O3S/c1-20-9-10-21(12-17(20)15-3-5-16(19)6-4-15)18(22)7-2-14-8-11-25(23,24)13-14/h3-6,14,17H,2,7-13H2,1H3
InChIKeyCUGSKPBAFAKTFH-UHFFFAOYSA-N
XLogP1.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1,1-dioxothiolan-3-yl)-1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one
CID 110610609
1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione
CID 110617335
3-(4-fluorophenyl)-4-methyl-N-(3-methylbutyl)piperazine-1-carboxamide
CID 110617343
1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylbutan-1-one
CID 110610580
1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-4-pyridin-3-ylbutan-1-one
CID 110610624
1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(1,1-dioxothiolan-3-yl)propan-1-one
CID 110617966
[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-pyridin-4-ylmethanone
CID 84513587
1-[(1,1-dioxothiolan-3-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol
CID 136537923
tert-butyl 4-[3-(1,1-dioxothiolan-3-yl)propanoyl]piperazine-1-carboxylate
CID 110312089
1-[2-(3-chlorophenyl)morpholin-4-yl]-3-(1,1-dioxothiolan-3-yl)propan-1-one
CID 110356643
(E)-1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 110617340
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]ethanone
CID 31383484

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]propan-1-one (CID 110617347) is 3-(1,1-dioxothiolan-3-yl)-1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]propan-1-one is CN1CCN(C(=O)CCC2CCS(=O)(=O)C2)CC1c1ccc(F)cc1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]propan-1-one?
The InChIKey is CUGSKPBAFAKTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O3S/c1-20-9-10-21(12-17(20)15-3-5-16(19)6-4-15)18(22)7-2-14-8-11-25(23,24)13-14/h3-6,14,17H,2,7-13H2,1H3.
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]propan-1-one?
3-(1,1-dioxothiolan-3-yl)-1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]propan-1-one has a molecular weight of 368.47 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 110617347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).