2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione

C33H37N5O5S — CID 118221715

About 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione

2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 118221715) has the molecular formula C33H37N5O5S and a molecular weight of 615.76 g/mol. Its IUPAC name is 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 118221715
• Molecular Formula: C33H37N5O5S
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.25
• IUPAC Name: 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
• SMILES: CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
• InChI: InChI=1S/C21H25N3O2S.C12H12N2O3/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h1-8,25H,9-16H2;3-7H,2H2,1H3,(H2,13,14,15,16,17)
• InChIKey: KCBNPJZSQLVXKI-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 123.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione (CID 118221715) is 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione is CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.

What is the InChIKey of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione?

The InChIKey is KCBNPJZSQLVXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S.C12H12N2O3/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h1-8,25H,9-16H2;3-7H,2H2,1H3,(H2,13,14,15,16,17).

What are the key properties of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione?

2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 615.76 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 118221715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).