[(3S)-1,1-dioxothiolan-3-yl]-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone

C17H23FN2O4S — CID 8530548

IUPAC[(3S)-1,1-dioxothiolan-3-yl]-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(F)cc1CN1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H23FN2O4S/c1-24-16-3-2-15(18)10-14(16)11-19-5-7-20(8-6-19)17(21)13-4-9-25(22,23)12-13/h2-3,10,13H,4-9,11-12H2,1H3/t13-/m1/s1
InChIKeyPMPUWESVWAYGNV-CYBMUJFWSA-N
MW370.45 g/mol
LogP0.91
Rot. Bonds4

About [(3S)-1,1-dioxothiolan-3-yl]-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone

[(3S)-1,1-dioxothiolan-3-yl]-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 8530548) has the molecular formula C17H23FN2O4S and a molecular weight of 370.45 g/mol. Its IUPAC name is [(3S)-1,1-dioxothiolan-3-yl]-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-1,1-dioxothiolan-3-yl]-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID8530548
Molecular FormulaC17H23FN2O4S
Molecular Weight370.45 g/mol
Exact Mass370.14
IUPAC Name[(3S)-1,1-dioxothiolan-3-yl]-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(F)cc1CN1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H23FN2O4S/c1-24-16-3-2-15(18)10-14(16)11-19-5-7-20(8-6-19)17(21)13-4-9-25(22,23)12-13/h2-3,10,13H,4-9,11-12H2,1H3/t13-/m1/s1
InChIKeyPMPUWESVWAYGNV-CYBMUJFWSA-N
XLogP0.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S)-1,1-dioxothiolan-3-yl]-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 42923947
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 112839735
[(3S)-1,1-dioxothiolan-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 95568602
[(3S)-1,1-dioxothiolan-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9077328
cyclopentyl-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398973
cyclopentyl-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23910095
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methoxyphenyl)ethanone
CID 110806569
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 119833150
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 98023481
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 119833164
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
CID 119833167

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone (CID 8530548) is [(3S)-1,1-dioxothiolan-3-yl]-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-1,1-dioxothiolan-3-yl]-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-1,1-dioxothiolan-3-yl]-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone is COc1ccc(F)cc1CN1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of [(3S)-1,1-dioxothiolan-3-yl]-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is PMPUWESVWAYGNV-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23FN2O4S/c1-24-16-3-2-15(18)10-14(16)11-19-5-7-20(8-6-19)17(21)13-4-9-25(22,23)12-13/h2-3,10,13H,4-9,11-12H2,1H3/t13-/m1/s1.
What are the key properties of [(3S)-1,1-dioxothiolan-3-yl]-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone?
[(3S)-1,1-dioxothiolan-3-yl]-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 370.45 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothiolan-3-yl]-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 8530548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).