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

C20H23N7O2S2 — CID 89077618

IUPAC(5E)-5-[[2-[4-[[(2-methylsulfanylpyrimidin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCSc1nccc(CNCC2CCN(c3nccc(/C=C4/SC(=O)NC4=O)n3)CC2)n1
InChIInChI=1S/C20H23N7O2S2/c1-30-19-23-7-3-15(25-19)12-21-11-13-4-8-27(9-5-13)18-22-6-2-14(24-18)10-16-17(28)26-20(29)31-16/h2-3,6-7,10,13,21H,4-5,8-9,11-12H2,1H3,(H,26,28,29)/b16-10+
InChIKeyHLGWSTNBCOXOPY-MHWRWJLKSA-N
MW457.59 g/mol
LogP2.32
Rot. Bonds7

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

(5E)-5-[[2-[4-[[(2-methylsulfanylpyrimidin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 89077618) has the molecular formula C20H23N7O2S2 and a molecular weight of 457.59 g/mol. Its IUPAC name is (5E)-5-[[2-[4-[[(2-methylsulfanylpyrimidin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-[4-[[(2-methylsulfanylpyrimidin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID89077618
Molecular FormulaC20H23N7O2S2
Molecular Weight457.59 g/mol
Exact Mass457.14
IUPAC Name(5E)-5-[[2-[4-[[(2-methylsulfanylpyrimidin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCSc1nccc(CNCC2CCN(c3nccc(/C=C4/SC(=O)NC4=O)n3)CC2)n1
InChIInChI=1S/C20H23N7O2S2/c1-30-19-23-7-3-15(25-19)12-21-11-13-4-8-27(9-5-13)18-22-6-2-14(24-18)10-16-17(28)26-20(29)31-16/h2-3,6-7,10,13,21H,4-5,8-9,11-12H2,1H3,(H,26,28,29)/b16-10+
InChIKeyHLGWSTNBCOXOPY-MHWRWJLKSA-N
XLogP2.32
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5E)-5-[[2-[4-[[(2-methylsulfanylpyrimidin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[4-[[(2-methylsulfanylpyrimidin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-[4-[[(2-methylsulfanylpyrimidin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 89077618) is (5E)-5-[[2-[4-[[(2-methylsulfanylpyrimidin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-[4-[[(2-methylsulfanylpyrimidin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-[4-[[(2-methylsulfanylpyrimidin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CSc1nccc(CNCC2CCN(c3nccc(/C=C4/SC(=O)NC4=O)n3)CC2)n1.
What is the InChIKey of (5E)-5-[[2-[4-[[(2-methylsulfanylpyrimidin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is HLGWSTNBCOXOPY-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H23N7O2S2/c1-30-19-23-7-3-15(25-19)12-21-11-13-4-8-27(9-5-13)18-22-6-2-14(24-18)10-16-17(28)26-20(29)31-16/h2-3,6-7,10,13,21H,4-5,8-9,11-12H2,1H3,(H,26,28,29)/b16-10+.
What are the key properties of (5E)-5-[[2-[4-[[(2-methylsulfanylpyrimidin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-[4-[[(2-methylsulfanylpyrimidin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 457.59 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[4-[[(2-methylsulfanylpyrimidin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 89077618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).