2-hydroxy-5-[[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one

C14H18N4O2S — CID 123649232

IUPAC2-hydroxy-5-[[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCC1CCCN(c2nccc(C=C3SC(O)NC3=O)n2)C1
InChIInChI=1S/C14H18N4O2S/c1-9-3-2-6-18(8-9)13-15-5-4-10(16-13)7-11-12(19)17-14(20)21-11/h4-5,7,9,14,20H,2-3,6,8H2,1H3,(H,17,19)
InChIKeyOZFPVZCUFPYYTG-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.19
Rot. Bonds2

About 2-hydroxy-5-[[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one

2-hydroxy-5-[[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 123649232) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-hydroxy-5-[[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-hydroxy-5-[[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID123649232
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name2-hydroxy-5-[[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCC1CCCN(c2nccc(C=C3SC(O)NC3=O)n2)C1
InChIInChI=1S/C14H18N4O2S/c1-9-3-2-6-18(8-9)13-15-5-4-10(16-13)7-11-12(19)17-14(20)21-11/h4-5,7,9,14,20H,2-3,6,8H2,1H3,(H,17,19)
InChIKeyOZFPVZCUFPYYTG-UHFFFAOYSA-N
XLogP1.19
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-hydroxy-5-[[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one (CID 123649232) is 2-hydroxy-5-[[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-hydroxy-5-[[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-hydroxy-5-[[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one is CC1CCCN(c2nccc(C=C3SC(O)NC3=O)n2)C1.
What is the InChIKey of 2-hydroxy-5-[[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is OZFPVZCUFPYYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-9-3-2-6-18(8-9)13-15-5-4-10(16-13)7-11-12(19)17-14(20)21-11/h4-5,7,9,14,20H,2-3,6,8H2,1H3,(H,17,19).
What are the key properties of 2-hydroxy-5-[[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one?
2-hydroxy-5-[[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 306.39 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 123649232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).