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

C26H27N3O3S — CID 93006578

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

1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 93006578) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

• Compound Name: 1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
• PubChem CID: 93006578
• Molecular Formula: C26H27N3O3S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.18
• IUPAC Name: 1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
• SMILES: COc1ccc2c(c1)C(N1CCN(C(=O)Cc3cccs3)[C@@H](C)C1)=Nc1ccc(C)cc1O2
• InChI: InChI=1S/C26H27N3O3S/c1-17-6-8-22-24(13-17)32-23-9-7-19(31-3)14-21(23)26(27-22)28-10-11-29(18(2)16-28)25(30)15-20-5-4-12-33-20/h4-9,12-14,18H,10-11,15-16H2,1-3H3/t18-/m0/s1
• InChIKey: FJBSQBYOHMAWKZ-SFHVURJKSA-N
• XLogP: 5.02
• TPSA: 54.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone (CID 93006578) is 1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone.

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

The canonical SMILES for 1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone is COc1ccc2c(c1)C(N1CCN(C(=O)Cc3cccs3)[C@@H](C)C1)=Nc1ccc(C)cc1O2.

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

The InChIKey is FJBSQBYOHMAWKZ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-17-6-8-22-24(13-17)32-23-9-7-19(31-3)14-21(23)26(27-22)28-10-11-29(18(2)16-28)25(30)15-20-5-4-12-33-20/h4-9,12-14,18H,10-11,15-16H2,1-3H3/t18-/m0/s1.

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

1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 461.59 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 93006578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).