6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C21H23BrN6O2S — CID 3844259

About 6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3844259) has the molecular formula C21H23BrN6O2S and a molecular weight of 503.43 g/mol. Its IUPAC name is 6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3844259
• Molecular Formula: C21H23BrN6O2S
• Molecular Weight: 503.43 g/mol
• Exact Mass: 502.08
• IUPAC Name: 6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2ccc(N(C)C)c(Br)c2)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN21
• InChI: InChI=1S/C21H23BrN6O2S/c1-26(2)16-7-6-13(11-15(16)22)10-14-19(23)28-21(24-20(14)30)31-17(25-28)12-18(29)27-8-4-3-5-9-27/h6-7,10-11,23H,3-5,8-9,12H2,1-2H3/b14-10?,23-19+
• InChIKey: XWGKLORHPMURKM-NKVOQCRTSA-N
• XLogP: 3.54
• TPSA: 92.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3844259) is 6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(N(C)C)c(Br)c2)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN21.

What is the InChIKey of 6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is XWGKLORHPMURKM-NKVOQCRTSA-N. The full InChI is InChI=1S/C21H23BrN6O2S/c1-26(2)16-7-6-13(11-15(16)22)10-14-19(23)28-21(24-20(14)30)31-17(25-28)12-18(29)27-8-4-3-5-9-27/h6-7,10-11,23H,3-5,8-9,12H2,1-2H3/b14-10?,23-19+.

What are the key properties of 6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 503.43 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3844259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).