(5E)-5-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C18H24N6O2S — CID 87310677

IUPAC(5E)-5-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN1CCN(C2CCN(c3nccc(/C=C4/SC(=O)NC4=O)n3)CC2)CC1
InChIInChI=1S/C18H24N6O2S/c1-22-8-10-23(11-9-22)14-3-6-24(7-4-14)17-19-5-2-13(20-17)12-15-16(25)21-18(26)27-15/h2,5,12,14H,3-4,6-11H2,1H3,(H,21,25,26)/b15-12+
InChIKeySWNISYWGABRKGB-NTCAYCPXSA-N
MW388.50 g/mol
LogP1.02
Rot. Bonds3

About (5E)-5-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87310677) has the molecular formula C18H24N6O2S and a molecular weight of 388.50 g/mol. Its IUPAC name is (5E)-5-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87310677
Molecular FormulaC18H24N6O2S
Molecular Weight388.50 g/mol
Exact Mass388.17
IUPAC Name(5E)-5-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN1CCN(C2CCN(c3nccc(/C=C4/SC(=O)NC4=O)n3)CC2)CC1
InChIInChI=1S/C18H24N6O2S/c1-22-8-10-23(11-9-22)14-3-6-24(7-4-14)17-19-5-2-13(20-17)12-15-16(25)21-18(26)27-15/h2,5,12,14H,3-4,6-11H2,1H3,(H,21,25,26)/b15-12+
InChIKeySWNISYWGABRKGB-NTCAYCPXSA-N
XLogP1.02
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 51.02
H-Bond Donors ≤ 51
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-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87310677) is (5E)-5-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN1CCN(C2CCN(c3nccc(/C=C4/SC(=O)NC4=O)n3)CC2)CC1.
What is the InChIKey of (5E)-5-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is SWNISYWGABRKGB-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H24N6O2S/c1-22-8-10-23(11-9-22)14-3-6-24(7-4-14)17-19-5-2-13(20-17)12-15-16(25)21-18(26)27-15/h2,5,12,14H,3-4,6-11H2,1H3,(H,21,25,26)/b15-12+.
What are the key properties of (5E)-5-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 388.50 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87310677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).