(5Z)-5-[[2-[4-[[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C25H24FN5O3S — CID 66571319

IUPAC(5Z)-5-[[2-[4-[[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4ccc(F)cc4-c4ccco4)CC3)n2)S1
InChIInChI=1S/C25H24FN5O3S/c26-18-4-3-17(20(12-18)21-2-1-11-34-21)15-27-14-16-6-9-31(10-7-16)24-28-8-5-19(29-24)13-22-23(32)30-25(33)35-22/h1-5,8,11-13,16,27H,6-7,9-10,14-15H2,(H,30,32,33)/b22-13-
InChIKeyRNGOUYDAUGYYQJ-XKZIYDEJSA-N
MW493.56 g/mol
LogP4.21
Rot. Bonds7

About (5Z)-5-[[2-[4-[[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[4-[[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 66571319) has the molecular formula C25H24FN5O3S and a molecular weight of 493.56 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[4-[[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID66571319
Molecular FormulaC25H24FN5O3S
Molecular Weight493.56 g/mol
Exact Mass493.16
IUPAC Name(5Z)-5-[[2-[4-[[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4ccc(F)cc4-c4ccco4)CC3)n2)S1
InChIInChI=1S/C25H24FN5O3S/c26-18-4-3-17(20(12-18)21-2-1-11-34-21)15-27-14-16-6-9-31(10-7-16)24-28-8-5-19(29-24)13-22-23(32)30-25(33)35-22/h1-5,8,11-13,16,27H,6-7,9-10,14-15H2,(H,30,32,33)/b22-13-
InChIKeyRNGOUYDAUGYYQJ-XKZIYDEJSA-N
XLogP4.21
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5Z)-5-[[2-[4-[[[4-fluoro-2-(furan-2-yl)phenyl]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 (5Z)-5-[[2-[4-[[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[4-[[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 66571319) is (5Z)-5-[[2-[4-[[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[4-[[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[4-[[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4ccc(F)cc4-c4ccco4)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[4-[[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is RNGOUYDAUGYYQJ-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H24FN5O3S/c26-18-4-3-17(20(12-18)21-2-1-11-34-21)15-27-14-16-6-9-31(10-7-16)24-28-8-5-19(29-24)13-22-23(32)30-25(33)35-22/h1-5,8,11-13,16,27H,6-7,9-10,14-15H2,(H,30,32,33)/b22-13-.
What are the key properties of (5Z)-5-[[2-[4-[[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[4-[[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 493.56 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[4-[[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 66571319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).