5-[[2-[4-[[(5-phenyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C26H26N6O2S — CID 77145004

IUPAC5-[[2-[4-[[(5-phenyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4ccc(-c5ccccc5)cn4)CC3)n2)S1
InChIInChI=1S/C26H26N6O2S/c33-24-23(35-26(34)31-24)14-21-8-11-28-25(30-21)32-12-9-18(10-13-32)15-27-17-22-7-6-20(16-29-22)19-4-2-1-3-5-19/h1-8,11,14,16,18,27H,9-10,12-13,15,17H2,(H,31,33,34)
InChIKeyZSXLXWFKUPBKNG-UHFFFAOYSA-N
MW486.60 g/mol
LogP3.87
Rot. Bonds7

About 5-[[2-[4-[[(5-phenyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[4-[[(5-phenyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 77145004) has the molecular formula C26H26N6O2S and a molecular weight of 486.60 g/mol. Its IUPAC name is 5-[[2-[4-[[(5-phenyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[4-[[(5-phenyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID77145004
Molecular FormulaC26H26N6O2S
Molecular Weight486.60 g/mol
Exact Mass486.18
IUPAC Name5-[[2-[4-[[(5-phenyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4ccc(-c5ccccc5)cn4)CC3)n2)S1
InChIInChI=1S/C26H26N6O2S/c33-24-23(35-26(34)31-24)14-21-8-11-28-25(30-21)32-12-9-18(10-13-32)15-27-17-22-7-6-20(16-29-22)19-4-2-1-3-5-19/h1-8,11,14,16,18,27H,9-10,12-13,15,17H2,(H,31,33,34)
InChIKeyZSXLXWFKUPBKNG-UHFFFAOYSA-N
XLogP3.87
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 53.87
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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Related Compounds

(5Z)-5-[[2-[4-[[(5-phenyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 66571662
(5Z)-5-[[2-[4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87326189
5-[[2-[4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77144844
(5E)-5-[[2-[4-[[(5-pyrrolidin-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89077755
5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77145005
(5E)-5-[[2-[4-[(thiophen-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89077850
5-[[2-[4-[(thiophen-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77144921
5-[[2-[4-[(pyridin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123145394
5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76756967
(5Z)-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312932
(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
5-[[2-[4-[[[6-[6-(dimethylamino)-3-pyridinyl]-4-methyl-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 154062239

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[(5-phenyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[4-[[(5-phenyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 77145004) is 5-[[2-[4-[[(5-phenyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[4-[[(5-phenyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[4-[[(5-phenyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4ccc(-c5ccccc5)cn4)CC3)n2)S1.
What is the InChIKey of 5-[[2-[4-[[(5-phenyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZSXLXWFKUPBKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2S/c33-24-23(35-26(34)31-24)14-21-8-11-28-25(30-21)32-12-9-18(10-13-32)15-27-17-22-7-6-20(16-29-22)19-4-2-1-3-5-19/h1-8,11,14,16,18,27H,9-10,12-13,15,17H2,(H,31,33,34).
What are the key properties of 5-[[2-[4-[[(5-phenyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[4-[[(5-phenyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 486.60 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[[(5-phenyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 77145004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).