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

C14H17N5O2S — CID 75992125

IUPAC5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCNC1CCCN(c2nccc(C=C3SC(=O)NC3=O)n2)C1
InChIInChI=1S/C14H17N5O2S/c1-15-10-3-2-6-19(8-10)13-16-5-4-9(17-13)7-11-12(20)18-14(21)22-11/h4-5,7,10,15H,2-3,6,8H2,1H3,(H,18,20,21)
InChIKeyUKDNIICWOMREES-UHFFFAOYSA-N
MW319.39 g/mol
LogP0.99
Rot. Bonds3

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

5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 75992125) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID75992125
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCNC1CCCN(c2nccc(C=C3SC(=O)NC3=O)n2)C1
InChIInChI=1S/C14H17N5O2S/c1-15-10-3-2-6-19(8-10)13-16-5-4-9(17-13)7-11-12(20)18-14(21)22-11/h4-5,7,10,15H,2-3,6,8H2,1H3,(H,18,20,21)
InChIKeyUKDNIICWOMREES-UHFFFAOYSA-N
XLogP0.99
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 75992125) is 5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CNC1CCCN(c2nccc(C=C3SC(=O)NC3=O)n2)C1.
What is the InChIKey of 5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is UKDNIICWOMREES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-15-10-3-2-6-19(8-10)13-16-5-4-9(17-13)7-11-12(20)18-14(21)22-11/h4-5,7,10,15H,2-3,6,8H2,1H3,(H,18,20,21).
What are the key properties of 5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 319.39 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 75992125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).