[(3S)-1,1-dioxothiolan-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone

C16H21FN2O3S — CID 95568602

IUPAC[(3S)-1,1-dioxothiolan-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C([C@@H]1CCS(=O)(=O)C1)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C16H21FN2O3S/c17-15-4-2-1-3-13(15)11-18-6-8-19(9-7-18)16(20)14-5-10-23(21,22)12-14/h1-4,14H,5-12H2/t14-/m1/s1
InChIKeyURJZZYFPPYZCDW-CQSZACIVSA-N
MW340.42 g/mol
LogP0.90
Rot. Bonds3

About [(3S)-1,1-dioxothiolan-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone

[(3S)-1,1-dioxothiolan-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 95568602) has the molecular formula C16H21FN2O3S and a molecular weight of 340.42 g/mol. Its IUPAC name is [(3S)-1,1-dioxothiolan-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-1,1-dioxothiolan-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID95568602
Molecular FormulaC16H21FN2O3S
Molecular Weight340.42 g/mol
Exact Mass340.13
IUPAC Name[(3S)-1,1-dioxothiolan-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C([C@@H]1CCS(=O)(=O)C1)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C16H21FN2O3S/c17-15-4-2-1-3-13(15)11-18-6-8-19(9-7-18)16(20)14-5-10-23(21,22)12-14/h1-4,14H,5-12H2/t14-/m1/s1
InChIKeyURJZZYFPPYZCDW-CQSZACIVSA-N
XLogP0.90
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S)-1,1-dioxothiolan-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

cyclobutyl-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 113074078
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(oxan-4-yl)methanone
CID 113074079
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 42923947
[(3S)-1,1-dioxothiolan-3-yl]-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 8530548
(1,1-dioxothiolan-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 56809428
[(3S)-1,1-dioxothiolan-3-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 94474525
[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 163357912
[(3R)-1,1-dioxothiolan-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 95601653
(4-benzylpiperazin-1-yl)-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 43922259
1-cyclopentyl-4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 46654438
(4R)-4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 35697880
[(3S)-1,1-dioxothiolan-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9077328

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 95568602) is [(3S)-1,1-dioxothiolan-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-1,1-dioxothiolan-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-1,1-dioxothiolan-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone is O=C([C@@H]1CCS(=O)(=O)C1)N1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of [(3S)-1,1-dioxothiolan-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is URJZZYFPPYZCDW-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21FN2O3S/c17-15-4-2-1-3-13(15)11-18-6-8-19(9-7-18)16(20)14-5-10-23(21,22)12-14/h1-4,14H,5-12H2/t14-/m1/s1.
What are the key properties of [(3S)-1,1-dioxothiolan-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
[(3S)-1,1-dioxothiolan-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 340.42 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothiolan-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 95568602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).