5-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C19H17N7O2S — CID 76756963

IUPAC5-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCCC(c4nnc5ccccn45)C3)n2)S1
InChIInChI=1S/C19H17N7O2S/c27-17-14(29-19(28)22-17)10-13-6-7-20-18(21-13)25-8-3-4-12(11-25)16-24-23-15-5-1-2-9-26(15)16/h1-2,5-7,9-10,12H,3-4,8,11H2,(H,22,27,28)
InChIKeyLIDTWKAIBOKLDX-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.23
Rot. Bonds3

About 5-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 76756963) has the molecular formula C19H17N7O2S and a molecular weight of 407.46 g/mol. Its IUPAC name is 5-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID76756963
Molecular FormulaC19H17N7O2S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name5-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCCC(c4nnc5ccccn45)C3)n2)S1
InChIInChI=1S/C19H17N7O2S/c27-17-14(29-19(28)22-17)10-13-6-7-20-18(21-13)25-8-3-4-12(11-25)16-24-23-15-5-1-2-9-26(15)16/h1-2,5-7,9-10,12H,3-4,8,11H2,(H,22,27,28)
InChIKeyLIDTWKAIBOKLDX-UHFFFAOYSA-N
XLogP2.23
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 76756963) is 5-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCCC(c4nnc5ccccn45)C3)n2)S1.
What is the InChIKey of 5-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is LIDTWKAIBOKLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O2S/c27-17-14(29-19(28)22-17)10-13-6-7-20-18(21-13)25-8-3-4-12(11-25)16-24-23-15-5-1-2-9-26(15)16/h1-2,5-7,9-10,12H,3-4,8,11H2,(H,22,27,28).
What are the key properties of 5-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 407.46 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76756963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).