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

C27H30N6O2S — CID 4026032

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

6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 4026032) has the molecular formula C27H30N6O2S and a molecular weight of 502.64 g/mol. Its IUPAC name is 6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-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-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 4026032
• Molecular Formula: C27H30N6O2S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.22
• IUPAC Name: 6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-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(=Cc2cc(C)n(-c3ccccc3CC)c2C)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN21
• InChI: InChI=1S/C27H30N6O2S/c1-4-19-10-6-7-11-22(19)32-17(2)14-20(18(32)3)15-21-25(28)33-27(29-26(21)35)36-23(30-33)16-24(34)31-12-8-5-9-13-31/h6-7,10-11,14-15,28H,4-5,8-9,12-13,16H2,1-3H3/b21-15?,28-25-
• InChIKey: CLMXKTDVOYSEGM-DWQSWQPCSA-N
• XLogP: 4.68
• TPSA: 94.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	4.68
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': 'pyrrole_A(118)', '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-(2-ethylphenyl)-2,5-dimethylpyrrol-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-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 4026032) is 6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-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-(2-ethylphenyl)-2,5-dimethylpyrrol-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-(2-ethylphenyl)-2,5-dimethylpyrrol-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(=Cc2cc(C)n(-c3ccccc3CC)c2C)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN21.

What is the InChIKey of 6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-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 CLMXKTDVOYSEGM-DWQSWQPCSA-N. The full InChI is InChI=1S/C27H30N6O2S/c1-4-19-10-6-7-11-22(19)32-17(2)14-20(18(32)3)15-21-25(28)33-27(29-26(21)35)36-23(30-33)16-24(34)31-12-8-5-9-13-31/h6-7,10-11,14-15,28H,4-5,8-9,12-13,16H2,1-3H3/b21-15?,28-25-.

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

6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-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 502.64 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-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 4026032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).