4-[2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one

C17H20N2O5S — CID 96579896

IUPAC4-[2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one
SMILESCOc1cccc(N2CCN(C(=O)C[C@H]3C=CS(=O)(=O)C3)CC2=O)c1
InChIInChI=1S/C17H20N2O5S/c1-24-15-4-2-3-14(10-15)19-7-6-18(11-17(19)21)16(20)9-13-5-8-25(22,23)12-13/h2-5,8,10,13H,6-7,9,11-12H2,1H3/t13-/m1/s1
InChIKeyXLLXHBUKXICXHV-CYBMUJFWSA-N
MW364.42 g/mol
LogP0.82
Rot. Bonds4

About 4-[2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one

4-[2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one (PubChem CID 96579896) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 4-[2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one.

Molecular Properties

Compound Name4-[2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one
PubChem CID96579896
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name4-[2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one
SMILESCOc1cccc(N2CCN(C(=O)C[C@H]3C=CS(=O)(=O)C3)CC2=O)c1
InChIInChI=1S/C17H20N2O5S/c1-24-15-4-2-3-14(10-15)19-7-6-18(11-17(19)21)16(20)9-13-5-8-25(22,23)12-13/h2-5,8,10,13H,6-7,9,11-12H2,1H3/t13-/m1/s1
InChIKeyXLLXHBUKXICXHV-CYBMUJFWSA-N
XLogP0.82
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one with MolForge

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Related Compounds

1-(3-chlorophenyl)-4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]piperazin-2-one
CID 96582404
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CID 96577420
4-[2-(3-methoxyphenyl)acetyl]-1-phenylpiperazin-2-one
CID 110708431
1-(3-methoxyphenyl)-4-[3-[(2R)-1-methylpiperidin-2-yl]propanoyl]piperazin-2-one
CID 97188104
4-[2-(3-methoxy-2-oxo-1-pyridinyl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one
CID 72901150
1-(3-methoxyphenyl)-4-[(2R)-2-phenoxypropanoyl]piperazin-2-one
CID 96571058
(4S)-4-acetamido-5-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-5-oxopentanamide
CID 70714332
1-(3-methoxyphenyl)-4-(4-pyrazol-1-ylbutanoyl)piperazin-2-one
CID 118765217
1-(3-methoxyphenyl)-4-[2-[[(2R)-oxan-2-yl]methoxy]acetyl]piperazin-2-one
CID 96572161
4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]-1-(3-methoxyphenyl)piperazin-2-one
CID 96576006
4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile
CID 70735758
4-(6-aminopyridine-3-carbonyl)-1-(3-methoxyphenyl)piperazin-2-one
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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one?
The IUPAC name of 4-[2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one (CID 96579896) is 4-[2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one.
What is the SMILES notation for 4-[2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one?
The canonical SMILES for 4-[2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one is COc1cccc(N2CCN(C(=O)C[C@H]3C=CS(=O)(=O)C3)CC2=O)c1.
What is the InChIKey of 4-[2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one?
The InChIKey is XLLXHBUKXICXHV-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-24-15-4-2-3-14(10-15)19-7-6-18(11-17(19)21)16(20)9-13-5-8-25(22,23)12-13/h2-5,8,10,13H,6-7,9,11-12H2,1H3/t13-/m1/s1.
What are the key properties of 4-[2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one?
4-[2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one has a molecular weight of 364.42 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one is sourced from PubChem (CID 96579896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).