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

C25H24FN5O2S2 — CID 89077778

IUPAC(5E)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccnc(N3CCC(CNCc4cc(-c5ccsc5)ccc4F)CC3)n2)S1
InChIInChI=1S/C25H24FN5O2S2/c26-21-2-1-17(18-6-10-34-15-18)11-19(21)14-27-13-16-4-8-31(9-5-16)24-28-7-3-20(29-24)12-22-23(32)30-25(33)35-22/h1-3,6-7,10-12,15-16,27H,4-5,8-9,13-14H2,(H,30,32,33)/b22-12+
InChIKeyRQOYVQNSMIFGBP-WSDLNYQXSA-N
MW509.63 g/mol
LogP4.67
Rot. Bonds7

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

(5E)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 89077778) has the molecular formula C25H24FN5O2S2 and a molecular weight of 509.63 g/mol. Its IUPAC name is (5E)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID89077778
Molecular FormulaC25H24FN5O2S2
Molecular Weight509.63 g/mol
Exact Mass509.14
IUPAC Name(5E)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccnc(N3CCC(CNCc4cc(-c5ccsc5)ccc4F)CC3)n2)S1
InChIInChI=1S/C25H24FN5O2S2/c26-21-2-1-17(18-6-10-34-15-18)11-19(21)14-27-13-16-4-8-31(9-5-16)24-28-7-3-20(29-24)12-22-23(32)30-25(33)35-22/h1-3,6-7,10-12,15-16,27H,4-5,8-9,13-14H2,(H,30,32,33)/b22-12+
InChIKeyRQOYVQNSMIFGBP-WSDLNYQXSA-N
XLogP4.67
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.67
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'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 89077778) is (5E)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)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-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2ccnc(N3CCC(CNCc4cc(-c5ccsc5)ccc4F)CC3)n2)S1.
What is the InChIKey of (5E)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is RQOYVQNSMIFGBP-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H24FN5O2S2/c26-21-2-1-17(18-6-10-34-15-18)11-19(21)14-27-13-16-4-8-31(9-5-16)24-28-7-3-20(29-24)12-22-23(32)30-25(33)35-22/h1-3,6-7,10-12,15-16,27H,4-5,8-9,13-14H2,(H,30,32,33)/b22-12+.
What are the key properties of (5E)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 509.63 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 89077778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).