(5Z)-5-[[2-[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C22H23FN4O2S — CID 159813021

IUPAC(5Z)-5-[[2-[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(F)cc4)CC3)n2)S1
InChIInChI=1S/C22H23FN4O2S/c23-17-6-4-15(5-7-17)2-1-3-16-9-12-27(13-10-16)21-24-11-8-18(25-21)14-19-20(28)26-22(29)30-19/h4-8,11,14,16H,1-3,9-10,12-13H2,(H,26,28,29)/b19-14-
InChIKeyNLGQUJWVOIOWBH-RGEXLXHISA-N
MW426.52 g/mol
LogP4.18
Rot. Bonds6

About (5Z)-5-[[2-[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 159813021) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID159813021
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name(5Z)-5-[[2-[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(F)cc4)CC3)n2)S1
InChIInChI=1S/C22H23FN4O2S/c23-17-6-4-15(5-7-17)2-1-3-16-9-12-27(13-10-16)21-24-11-8-18(25-21)14-19-20(28)26-22(29)30-19/h4-8,11,14,16H,1-3,9-10,12-13H2,(H,26,28,29)/b19-14-
InChIKeyNLGQUJWVOIOWBH-RGEXLXHISA-N
XLogP4.18
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312886
5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75992526
(5Z)-5-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 53250342
5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77145005
(5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312893
(5Z)-5-[[2-[4-(dimethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 53252410
5-[[2-[4-[(pyridin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123145394
(5E)-5-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310791
(5E)-5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310688
(5E)-5-[[2-[4-[[(6-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310737
(5E)-5-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310677
N'-[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide
CID 66571664

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 159813021) is (5Z)-5-[[2-[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(F)cc4)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is NLGQUJWVOIOWBH-RGEXLXHISA-N. The full InChI is InChI=1S/C22H23FN4O2S/c23-17-6-4-15(5-7-17)2-1-3-16-9-12-27(13-10-16)21-24-11-8-18(25-21)14-19-20(28)26-22(29)30-19/h4-8,11,14,16H,1-3,9-10,12-13H2,(H,26,28,29)/b19-14-.
What are the key properties of (5Z)-5-[[2-[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 426.52 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 159813021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).