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

C20H28N6O2S — CID 123919815

IUPAC5-[[2-[4-[(piperidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCC4CCCNC4)CC3)n2)S1
InChIInChI=1S/C20H28N6O2S/c27-18-17(29-20(28)25-18)10-16-3-7-23-19(24-16)26-8-4-14(5-9-26)11-22-13-15-2-1-6-21-12-15/h3,7,10,14-15,21-22H,1-2,4-6,8-9,11-13H2,(H,25,27,28)
InChIKeyLPIHELXDLSLFNQ-UHFFFAOYSA-N
MW416.55 g/mol
LogP1.61
Rot. Bonds6

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

5-[[2-[4-[(piperidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123919815) has the molecular formula C20H28N6O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 5-[[2-[4-[(piperidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[4-[(piperidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID123919815
Molecular FormulaC20H28N6O2S
Molecular Weight416.55 g/mol
Exact Mass416.20
IUPAC Name5-[[2-[4-[(piperidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCC4CCCNC4)CC3)n2)S1
InChIInChI=1S/C20H28N6O2S/c27-18-17(29-20(28)25-18)10-16-3-7-23-19(24-16)26-8-4-14(5-9-26)11-22-13-15-2-1-6-21-12-15/h3,7,10,14-15,21-22H,1-2,4-6,8-9,11-13H2,(H,25,27,28)
InChIKeyLPIHELXDLSLFNQ-UHFFFAOYSA-N
XLogP1.61
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[2-[4-[(piperidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-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-[4-[(piperidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[4-[(piperidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123919815) is 5-[[2-[4-[(piperidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[4-[(piperidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[4-[(piperidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCC4CCCNC4)CC3)n2)S1.
What is the InChIKey of 5-[[2-[4-[(piperidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is LPIHELXDLSLFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2S/c27-18-17(29-20(28)25-18)10-16-3-7-23-19(24-16)26-8-4-14(5-9-26)11-22-13-15-2-1-6-21-12-15/h3,7,10,14-15,21-22H,1-2,4-6,8-9,11-13H2,(H,25,27,28).
What are the key properties of 5-[[2-[4-[(piperidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[4-[(piperidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 416.55 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[(piperidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123919815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).