(6E)-6-[[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C25H28N6O2S — CID 46260071

About (6E)-6-[[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-6-[[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46260071) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is (6E)-6-[[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-6-[[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46260071
• Molecular Formula: C25H28N6O2S
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.20
• IUPAC Name: (6E)-6-[[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cccn2CCOc2ccc(C)c(C)c2)/C(=O)N=C2SC(N3CCCCC3)=NN2/1
• InChI: InChI=1S/C25H28N6O2S/c1-17-8-9-20(15-18(17)2)33-14-13-29-12-6-7-19(29)16-21-22(26)31-24(27-23(21)32)34-25(28-31)30-10-4-3-5-11-30/h6-9,12,15-16,26H,3-5,10-11,13-14H2,1-2H3/b21-16+,26-22-
• InChIKey: LNIDUFQNXMWLTP-LZKSQXKRSA-N
• XLogP: 4.25
• TPSA: 86.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (6E)-6-[[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-6-[[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46260071) is (6E)-6-[[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6E)-6-[[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6E)-6-[[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cccn2CCOc2ccc(C)c(C)c2)/C(=O)N=C2SC(N3CCCCC3)=NN2/1.

What is the InChIKey of (6E)-6-[[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is LNIDUFQNXMWLTP-LZKSQXKRSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-17-8-9-20(15-18(17)2)33-14-13-29-12-6-7-19(29)16-21-22(26)31-24(27-23(21)32)34-25(28-31)30-10-4-3-5-11-30/h6-9,12,15-16,26H,3-5,10-11,13-14H2,1-2H3/b21-16+,26-22-.

What are the key properties of (6E)-6-[[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6E)-6-[[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 476.61 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46260071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).