5-[[2-hydroxy-5-[6-(1-methylpiperidin-4-yl)oxypyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C20H20N4O4S — CID 166173087

IUPAC5-[[2-hydroxy-5-[6-(1-methylpiperidin-4-yl)oxypyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN1CCC(Oc2cncc(-c3ccc(O)c(C=C4SC(=O)NC4=O)c3)n2)CC1
InChIInChI=1S/C20H20N4O4S/c1-24-6-4-14(5-7-24)28-18-11-21-10-15(22-18)12-2-3-16(25)13(8-12)9-17-19(26)23-20(27)29-17/h2-3,8-11,14,25H,4-7H2,1H3,(H,23,26,27)
InChIKeyVTBIOIYERCQCQY-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.65
Rot. Bonds4

About 5-[[2-hydroxy-5-[6-(1-methylpiperidin-4-yl)oxypyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-hydroxy-5-[6-(1-methylpiperidin-4-yl)oxypyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 166173087) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 5-[[2-hydroxy-5-[6-(1-methylpiperidin-4-yl)oxypyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-hydroxy-5-[6-(1-methylpiperidin-4-yl)oxypyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID166173087
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name5-[[2-hydroxy-5-[6-(1-methylpiperidin-4-yl)oxypyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN1CCC(Oc2cncc(-c3ccc(O)c(C=C4SC(=O)NC4=O)c3)n2)CC1
InChIInChI=1S/C20H20N4O4S/c1-24-6-4-14(5-7-24)28-18-11-21-10-15(22-18)12-2-3-16(25)13(8-12)9-17-19(26)23-20(27)29-17/h2-3,8-11,14,25H,4-7H2,1H3,(H,23,26,27)
InChIKeyVTBIOIYERCQCQY-UHFFFAOYSA-N
XLogP2.65
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-hydroxy-5-[6-(1-methylpiperidin-4-yl)oxypyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-hydroxy-5-[6-(1-methylpiperidin-4-yl)oxypyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 166173087) is 5-[[2-hydroxy-5-[6-(1-methylpiperidin-4-yl)oxypyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-hydroxy-5-[6-(1-methylpiperidin-4-yl)oxypyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-hydroxy-5-[6-(1-methylpiperidin-4-yl)oxypyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CN1CCC(Oc2cncc(-c3ccc(O)c(C=C4SC(=O)NC4=O)c3)n2)CC1.
What is the InChIKey of 5-[[2-hydroxy-5-[6-(1-methylpiperidin-4-yl)oxypyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is VTBIOIYERCQCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-24-6-4-14(5-7-24)28-18-11-21-10-15(22-18)12-2-3-16(25)13(8-12)9-17-19(26)23-20(27)29-17/h2-3,8-11,14,25H,4-7H2,1H3,(H,23,26,27).
What are the key properties of 5-[[2-hydroxy-5-[6-(1-methylpiperidin-4-yl)oxypyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-hydroxy-5-[6-(1-methylpiperidin-4-yl)oxypyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 412.47 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-hydroxy-5-[6-(1-methylpiperidin-4-yl)oxypyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 166173087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).