1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone

C26H27N3O2S — CID 42689083

About 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone

1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 42689083) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

• Compound Name: 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
• PubChem CID: 42689083
• Molecular Formula: C26H27N3O2S
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.18
• IUPAC Name: 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
• SMILES: Cc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCN(C(=O)Cc3cccs3)C(C)C1)=N2
• InChI: InChI=1S/C26H27N3O2S/c1-17-7-9-23-21(13-17)26(27-22-8-6-18(2)14-24(22)31-23)28-10-11-29(19(3)16-28)25(30)15-20-5-4-12-32-20/h4-9,12-14,19H,10-11,15-16H2,1-3H3
• InChIKey: RGHSJKWDSARAFC-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 45.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone?

The IUPAC name of 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone (CID 42689083) is 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone.

What is the SMILES notation for 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone?

The canonical SMILES for 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone is Cc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCN(C(=O)Cc3cccs3)C(C)C1)=N2.

What is the InChIKey of 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone?

The InChIKey is RGHSJKWDSARAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-17-7-9-23-21(13-17)26(27-22-8-6-18(2)14-24(22)31-23)28-10-11-29(19(3)16-28)25(30)15-20-5-4-12-32-20/h4-9,12-14,19H,10-11,15-16H2,1-3H3.

What are the key properties of 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone?

1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 445.59 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 42689083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).