(5E)-5-[[2-[4-[[[6-(furan-2-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C24H24N6O3S — CID 89077841

IUPAC(5E)-5-[[2-[4-[[[6-(furan-2-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccnc(N3CCC(CNCc4ccc(-c5ccco5)nc4)CC3)n2)S1
InChIInChI=1S/C24H24N6O3S/c31-22-21(34-24(32)29-22)12-18-5-8-26-23(28-18)30-9-6-16(7-10-30)13-25-14-17-3-4-19(27-15-17)20-2-1-11-33-20/h1-5,8,11-12,15-16,25H,6-7,9-10,13-14H2,(H,29,31,32)/b21-12+
InChIKeyQYAAOYCIKZQZKE-CIAFOILYSA-N
MW476.56 g/mol
LogP3.46
Rot. Bonds7

About (5E)-5-[[2-[4-[[[6-(furan-2-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[4-[[[6-(furan-2-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 89077841) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is (5E)-5-[[2-[4-[[[6-(furan-2-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-[4-[[[6-(furan-2-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID89077841
Molecular FormulaC24H24N6O3S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC Name(5E)-5-[[2-[4-[[[6-(furan-2-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccnc(N3CCC(CNCc4ccc(-c5ccco5)nc4)CC3)n2)S1
InChIInChI=1S/C24H24N6O3S/c31-22-21(34-24(32)29-22)12-18-5-8-26-23(28-18)30-9-6-16(7-10-30)13-25-14-17-3-4-19(27-15-17)20-2-1-11-33-20/h1-5,8,11-12,15-16,25H,6-7,9-10,13-14H2,(H,29,31,32)/b21-12+
InChIKeyQYAAOYCIKZQZKE-CIAFOILYSA-N
XLogP3.46
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5E)-5-[[2-[4-[[[6-(furan-2-yl)-3-pyridinyl]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-[[[6-(furan-2-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-[4-[[[6-(furan-2-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 89077841) is (5E)-5-[[2-[4-[[[6-(furan-2-yl)-3-pyridinyl]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-[[[6-(furan-2-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-[4-[[[6-(furan-2-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2ccnc(N3CCC(CNCc4ccc(-c5ccco5)nc4)CC3)n2)S1.
What is the InChIKey of (5E)-5-[[2-[4-[[[6-(furan-2-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QYAAOYCIKZQZKE-CIAFOILYSA-N. The full InChI is InChI=1S/C24H24N6O3S/c31-22-21(34-24(32)29-22)12-18-5-8-26-23(28-18)30-9-6-16(7-10-30)13-25-14-17-3-4-19(27-15-17)20-2-1-11-33-20/h1-5,8,11-12,15-16,25H,6-7,9-10,13-14H2,(H,29,31,32)/b21-12+.
What are the key properties of (5E)-5-[[2-[4-[[[6-(furan-2-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-[4-[[[6-(furan-2-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 476.56 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[4-[[[6-(furan-2-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 89077841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).