5-[[2-[3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C23H21FN6O2S — CID 76756781

IUPAC5-[[2-[3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCCC(NCc4ccc5cc(F)ccc5n4)C3)n2)S1
InChIInChI=1S/C23H21FN6O2S/c24-15-4-6-19-14(10-15)3-5-17(27-19)12-26-18-2-1-9-30(13-18)22-25-8-7-16(28-22)11-20-21(31)29-23(32)33-20/h3-8,10-11,18,26H,1-2,9,12-13H2,(H,29,31,32)
InChIKeyKEOHJFGIQJTXFH-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.25
Rot. Bonds5

About 5-[[2-[3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 76756781) has the molecular formula C23H21FN6O2S and a molecular weight of 464.53 g/mol. Its IUPAC name is 5-[[2-[3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID76756781
Molecular FormulaC23H21FN6O2S
Molecular Weight464.53 g/mol
Exact Mass464.14
IUPAC Name5-[[2-[3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCCC(NCc4ccc5cc(F)ccc5n4)C3)n2)S1
InChIInChI=1S/C23H21FN6O2S/c24-15-4-6-19-14(10-15)3-5-17(27-19)12-26-18-2-1-9-30(13-18)22-25-8-7-16(28-22)11-20-21(31)29-23(32)33-20/h3-8,10-11,18,26H,1-2,9,12-13H2,(H,29,31,32)
InChIKeyKEOHJFGIQJTXFH-UHFFFAOYSA-N
XLogP3.25
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.25
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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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 76756781) is 5-[[2-[3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCCC(NCc4ccc5cc(F)ccc5n4)C3)n2)S1.
What is the InChIKey of 5-[[2-[3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KEOHJFGIQJTXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2S/c24-15-4-6-19-14(10-15)3-5-17(27-19)12-26-18-2-1-9-30(13-18)22-25-8-7-16(28-22)11-20-21(31)29-23(32)33-20/h3-8,10-11,18,26H,1-2,9,12-13H2,(H,29,31,32).
What are the key properties of 5-[[2-[3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 464.53 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76756781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).