1-[4-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]-2-oxobutyl]pyrrole-2,5-dione

C29H32N4O5S — CID 158512724

About 1-[4-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]-2-oxobutyl]pyrrole-2,5-dione

1-[4-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]-2-oxobutyl]pyrrole-2,5-dione (PubChem CID 158512724) has the molecular formula C29H32N4O5S and a molecular weight of 548.67 g/mol. Its IUPAC name is 1-[4-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]-2-oxobutyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[4-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]-2-oxobutyl]pyrrole-2,5-dione
• PubChem CID: 158512724
• Molecular Formula: C29H32N4O5S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.21
• IUPAC Name: 1-[4-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]-2-oxobutyl]pyrrole-2,5-dione
• SMILES: O=C(CCC1CN(C2=Nc3ccccc3Sc3ccccc32)CCN1CCOCCO)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C29H32N4O5S/c34-16-18-38-17-15-31-13-14-32(19-21(31)9-10-22(35)20-33-27(36)11-12-28(33)37)29-23-5-1-3-7-25(23)39-26-8-4-2-6-24(26)30-29/h1-8,11-12,21,34H,9-10,13-20H2
• InChIKey: HMJCFOWMWBESET-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 102.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]-2-oxobutyl]pyrrole-2,5-dione?

The IUPAC name of 1-[4-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]-2-oxobutyl]pyrrole-2,5-dione (CID 158512724) is 1-[4-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]-2-oxobutyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[4-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]-2-oxobutyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[4-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]-2-oxobutyl]pyrrole-2,5-dione is O=C(CCC1CN(C2=Nc3ccccc3Sc3ccccc32)CCN1CCOCCO)CN1C(=O)C=CC1=O.

What is the InChIKey of 1-[4-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]-2-oxobutyl]pyrrole-2,5-dione?

The InChIKey is HMJCFOWMWBESET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5S/c34-16-18-38-17-15-31-13-14-32(19-21(31)9-10-22(35)20-33-27(36)11-12-28(33)37)29-23-5-1-3-7-25(23)39-26-8-4-2-6-24(26)30-29/h1-8,11-12,21,34H,9-10,13-20H2.

What are the key properties of 1-[4-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]-2-oxobutyl]pyrrole-2,5-dione?

1-[4-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]-2-oxobutyl]pyrrole-2,5-dione has a molecular weight of 548.67 g/mol, XLogP of 2.50, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]-2-oxobutyl]pyrrole-2,5-dione is sourced from PubChem (CID 158512724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).