(5Z)-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C24H24N6O2S — CID 58312932

IUPAC(5Z)-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4ccnc5ccccc45)CC3)n2)S1
InChIInChI=1S/C24H24N6O2S/c31-22-21(33-24(32)29-22)13-18-6-10-27-23(28-18)30-11-7-16(8-12-30)14-25-15-17-5-9-26-20-4-2-1-3-19(17)20/h1-6,9-10,13,16,25H,7-8,11-12,14-15H2,(H,29,31,32)/b21-13-
InChIKeyKSROXVATTRRYBE-BKUYFWCQSA-N
MW460.56 g/mol
LogP3.35
Rot. Bonds6

About (5Z)-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58312932) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID58312932
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC Name(5Z)-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4ccnc5ccccc45)CC3)n2)S1
InChIInChI=1S/C24H24N6O2S/c31-22-21(33-24(32)29-22)13-18-6-10-27-23(28-18)30-11-7-16(8-12-30)14-25-15-17-5-9-26-20-4-2-1-3-19(17)20/h1-6,9-10,13,16,25H,7-8,11-12,14-15H2,(H,29,31,32)/b21-13-
InChIKeyKSROXVATTRRYBE-BKUYFWCQSA-N
XLogP3.35
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.35
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-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58312932) is (5Z)-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4ccnc5ccccc45)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KSROXVATTRRYBE-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H24N6O2S/c31-22-21(33-24(32)29-22)13-18-6-10-27-23(28-18)30-11-7-16(8-12-30)14-25-15-17-5-9-26-20-4-2-1-3-19(17)20/h1-6,9-10,13,16,25H,7-8,11-12,14-15H2,(H,29,31,32)/b21-13-.
What are the key properties of (5Z)-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 460.56 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58312932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).