1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone

C26H28N6OS2 — CID 4665269

About 1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone

1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone (PubChem CID 4665269) has the molecular formula C26H28N6OS2 and a molecular weight of 504.69 g/mol. Its IUPAC name is 1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

• Compound Name: 1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone
• PubChem CID: 4665269
• Molecular Formula: C26H28N6OS2
• Molecular Weight: 504.69 g/mol
• Exact Mass: 504.18
• IUPAC Name: 1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone
• SMILES: O=C(CSc1nccc(-c2cccs2)n1)N1CCCN(Cc2nccn2Cc2ccccc2)CC1
• InChI: InChI=1S/C26H28N6OS2/c33-25(20-35-26-28-10-9-22(29-26)23-8-4-17-34-23)31-13-5-12-30(15-16-31)19-24-27-11-14-32(24)18-21-6-2-1-3-7-21/h1-4,6-11,14,17H,5,12-13,15-16,18-20H2
• InChIKey: GEIOZOFAUGRSFS-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 67.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.69
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone?

The IUPAC name of 1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone (CID 4665269) is 1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone.

What is the SMILES notation for 1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone?

The canonical SMILES for 1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone is O=C(CSc1nccc(-c2cccs2)n1)N1CCCN(Cc2nccn2Cc2ccccc2)CC1.

What is the InChIKey of 1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone?

The InChIKey is GEIOZOFAUGRSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6OS2/c33-25(20-35-26-28-10-9-22(29-26)23-8-4-17-34-23)31-13-5-12-30(15-16-31)19-24-27-11-14-32(24)18-21-6-2-1-3-7-21/h1-4,6-11,14,17H,5,12-13,15-16,18-20H2.

What are the key properties of 1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone?

1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 504.69 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 4665269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).