3-[1-(4-acetylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione

C16H18N2O5S2 — CID 121157176

IUPAC3-[1-(4-acetylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC(N3C(=O)CSC3=O)CC2)cc1
InChIInChI=1S/C16H18N2O5S2/c1-11(19)12-2-4-14(5-3-12)25(22,23)17-8-6-13(7-9-17)18-15(20)10-24-16(18)21/h2-5,13H,6-10H2,1H3
InChIKeyZBMOVCGFUYBXOL-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.74
Rot. Bonds4

About 3-[1-(4-acetylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione

3-[1-(4-acetylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 121157176) has the molecular formula C16H18N2O5S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[1-(4-acetylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[1-(4-acetylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
PubChem CID121157176
Molecular FormulaC16H18N2O5S2
Molecular Weight382.46 g/mol
Exact Mass382.07
IUPAC Name3-[1-(4-acetylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC(N3C(=O)CSC3=O)CC2)cc1
InChIInChI=1S/C16H18N2O5S2/c1-11(19)12-2-4-14(5-3-12)25(22,23)17-8-6-13(7-9-17)18-15(20)10-24-16(18)21/h2-5,13H,6-10H2,1H3
InChIKeyZBMOVCGFUYBXOL-UHFFFAOYSA-N
XLogP1.74
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121157155
methyl 4-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]sulfonylbenzoate
CID 86265731
4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1-carbonyl]benzenesulfonamide
CID 121157013
1-[4-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 71809864
3-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121157226
1-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 63222011
1-(4-piperazin-1-ylsulfonylphenyl)ethanone
CID 2125328
1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone
CID 11417406
1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 79036967
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704
1-[4-(3,4-dimethylpiperazin-1-yl)sulfonylphenyl]ethanone
CID 63620566
1-[4-(3-phenylpyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 51055236

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-acetylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[1-(4-acetylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione (CID 121157176) is 3-[1-(4-acetylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[1-(4-acetylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[1-(4-acetylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione is CC(=O)c1ccc(S(=O)(=O)N2CCC(N3C(=O)CSC3=O)CC2)cc1.
What is the InChIKey of 3-[1-(4-acetylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZBMOVCGFUYBXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S2/c1-11(19)12-2-4-14(5-3-12)25(22,23)17-8-6-13(7-9-17)18-15(20)10-24-16(18)21/h2-5,13H,6-10H2,1H3.
What are the key properties of 3-[1-(4-acetylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione?
3-[1-(4-acetylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 382.46 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-acetylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 121157176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).