6-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C28H25ClN6O2S — CID 4258607

About 6-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 4258607) has the molecular formula C28H25ClN6O2S and a molecular weight of 545.07 g/mol. Its IUPAC name is 6-[[1-[(4-chlorophenyl)methyl]indol-3-yl]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-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 4258607
• Molecular Formula: C28H25ClN6O2S
• Molecular Weight: 545.07 g/mol
• Exact Mass: 544.14
• IUPAC Name: 6-[[1-[(4-chlorophenyl)methyl]indol-3-yl]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(=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN21
• InChI: InChI=1S/C28H25ClN6O2S/c29-20-10-8-18(9-11-20)16-34-17-19(21-6-2-3-7-23(21)34)14-22-26(30)35-28(31-27(22)37)38-24(32-35)15-25(36)33-12-4-1-5-13-33/h2-3,6-11,14,17,30H,1,4-5,12-13,15-16H2/b22-14?,30-26-
• InChIKey: BZNQWJMUZHDUQF-CXASMFJCSA-N
• XLogP: 5.36
• TPSA: 94.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.07
LogP ≤ 5	5.36
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(4-chlorophenyl)methyl]indol-3-yl]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-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 4258607) is 6-[[1-[(4-chlorophenyl)methyl]indol-3-yl]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-[[1-[(4-chlorophenyl)methyl]indol-3-yl]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-[[1-[(4-chlorophenyl)methyl]indol-3-yl]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(=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN21.

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

The InChIKey is BZNQWJMUZHDUQF-CXASMFJCSA-N. The full InChI is InChI=1S/C28H25ClN6O2S/c29-20-10-8-18(9-11-20)16-34-17-19(21-6-2-3-7-23(21)34)14-22-26(30)35-28(31-27(22)37)38-24(32-35)15-25(36)33-12-4-1-5-13-33/h2-3,6-11,14,17,30H,1,4-5,12-13,15-16H2/b22-14?,30-26-.

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

6-[[1-[(4-chlorophenyl)methyl]indol-3-yl]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 545.07 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[(4-chlorophenyl)methyl]indol-3-yl]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 4258607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).