(5E)-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 89077772

IUPAC(5E)-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-LPYMAVHISA-N
MW493.56 g/mol
LogP4.21
Rot. Bonds7

About (5E)-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

(5E)-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 89077772) has the molecular formula C25H24FN5O3S and a molecular weight of 493.56 g/mol. Its IUPAC name is (5E)-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(5E)-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 CID89077772
Molecular FormulaC25H24FN5O3S
Molecular Weight493.56 g/mol
Exact Mass493.16
IUPAC Name(5E)-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-LPYMAVHISA-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 (5E)-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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Launch Full Analysis

Related Compounds

1-(Cyclopropylmethyl)-5-[[4-(furan-2-yl)-5-pyrimidin-4-ylpyrimidin-2-yl]amino]pyridin-2-one
CID 16720104
N-[4-(2-furyl)phenyl]-1-[(2-methyl-5-pyrimidinyl)methyl]-3-piperidinecarboxamide
CID 24817424
[4-[[4-(Furan-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 168273999
N-(cyanomethyl)-4-[2-[4-[4-(5-methylfuran-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]benzamide
CID 117858468
N-(cyanomethyl)-4-[2-[4-[4-(furan-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]benzamide
CID 117858793
US20230322767, Example 116
CID 162687040
N-(3-cyano-4,5-diphenyl-2-furyl)-2-[(4-methyl-2-pyrimidinyl)thio]acetamide
CID 1211130
N-(3-cyano-4,5-diphenyl-2-furyl)-2-[(4-methyl-2-pyrimidinyl)thio]acetamide
CID 1211130
N-[4-(2-furyl)phenyl]-1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinecarboxamide
CID 24791688
N~4~-[2-(2-furyl)-1-methylethyl]-1-(4-methyl-2-pyrimidinyl)-4-piperidinecarboxamide
CID 53102168
N~4~-[2-(2-furyl)-1-methylethyl]-1-(4-methyl-2-pyrimidinyl)-4-piperidinecarboxamide
CID 53102168
1-[2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]pyrimidin-4-yl]piperidin-4-ol
CID 171359658

Frequently Asked Questions

What is the IUPAC name of (5E)-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 (5E)-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 89077772) is (5E)-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 (5E)-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 (5E)-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 (5E)-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-LPYMAVHISA-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 (5E)-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?
(5E)-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 (5E)-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 89077772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).