5-[2-hydroxy-4-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione

C18H25N5O9S3 — CID 69090727

IUPAC5-[2-hydroxy-4-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione
SMILESCS(=O)(=O)N1CCCCC1CCc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1.O=C1NS(=O)NC1=O
InChIInChI=1S/C16H23N3O6S2.C2H2N2O3S/c1-26(22,23)18-9-3-2-4-13(18)7-5-12-6-8-14(15(20)10-12)19-11-16(21)17-27(19,24)25;5-1-2(6)4-8(7)3-1/h6,8,10,13,20H,2-5,7,9,11H2,1H3,(H,17,21);(H,3,5)(H,4,6)
InChIKeyHKAVJQSPSZGUHH-UHFFFAOYSA-N
MW551.63 g/mol
LogP-1.87
Rot. Bonds5

About 5-[2-hydroxy-4-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione

5-[2-hydroxy-4-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione (PubChem CID 69090727) has the molecular formula C18H25N5O9S3 and a molecular weight of 551.63 g/mol. Its IUPAC name is 5-[2-hydroxy-4-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione.

Molecular Properties

Compound Name5-[2-hydroxy-4-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione
PubChem CID69090727
Molecular FormulaC18H25N5O9S3
Molecular Weight551.63 g/mol
Exact Mass551.08
IUPAC Name5-[2-hydroxy-4-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione
SMILESCS(=O)(=O)N1CCCCC1CCc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1.O=C1NS(=O)NC1=O
InChIInChI=1S/C16H23N3O6S2.C2H2N2O3S/c1-26(22,23)18-9-3-2-4-13(18)7-5-12-6-8-14(15(20)10-12)19-11-16(21)17-27(19,24)25;5-1-2(6)4-8(7)3-1/h6,8,10,13,20H,2-5,7,9,11H2,1H3,(H,17,21);(H,3,5)(H,4,6)
InChIKeyHKAVJQSPSZGUHH-UHFFFAOYSA-N
XLogP-1.87
TPSA199.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.63
LogP ≤ 5-1.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[2-hydroxy-4-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-4-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione?
The IUPAC name of 5-[2-hydroxy-4-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione (CID 69090727) is 5-[2-hydroxy-4-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione.
What is the SMILES notation for 5-[2-hydroxy-4-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione?
The canonical SMILES for 5-[2-hydroxy-4-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione is CS(=O)(=O)N1CCCCC1CCc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1.O=C1NS(=O)NC1=O.
What is the InChIKey of 5-[2-hydroxy-4-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione?
The InChIKey is HKAVJQSPSZGUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6S2.C2H2N2O3S/c1-26(22,23)18-9-3-2-4-13(18)7-5-12-6-8-14(15(20)10-12)19-11-16(21)17-27(19,24)25;5-1-2(6)4-8(7)3-1/h6,8,10,13,20H,2-5,7,9,11H2,1H3,(H,17,21);(H,3,5)(H,4,6).
What are the key properties of 5-[2-hydroxy-4-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione?
5-[2-hydroxy-4-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione has a molecular weight of 551.63 g/mol, XLogP of -1.87, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-4-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione is sourced from PubChem (CID 69090727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).