1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione

C26H30N4O2S — CID 71151705

IUPAC1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(CCCCN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)C1=O
InChIInChI=1S/C26H30N4O2S/c1-19-18-24(31)30(26(19)32)13-7-6-12-28-14-16-29(17-15-28)25-20-8-2-4-10-22(20)33-23-11-5-3-9-21(23)27-25/h2-5,8-11,19H,6-7,12-18H2,1H3
InChIKeyASHOBENFFQHSRW-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.02
Rot. Bonds5

About 1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione

1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 71151705) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione
PubChem CID71151705
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC Name1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(CCCCN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)C1=O
InChIInChI=1S/C26H30N4O2S/c1-19-18-24(31)30(26(19)32)13-7-6-12-28-14-16-29(17-15-28)25-20-8-2-4-10-22(20)33-23-11-5-3-9-21(23)27-25/h2-5,8-11,19H,6-7,12-18H2,1H3
InChIKeyASHOBENFFQHSRW-UHFFFAOYSA-N
XLogP4.02
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione (CID 71151705) is 1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione is CC1CC(=O)N(CCCCN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)C1=O.
What is the InChIKey of 1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is ASHOBENFFQHSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-19-18-24(31)30(26(19)32)13-7-6-12-28-14-16-29(17-15-28)25-20-8-2-4-10-22(20)33-23-11-5-3-9-21(23)27-25/h2-5,8-11,19H,6-7,12-18H2,1H3.
What are the key properties of 1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione?
1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 462.62 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 71151705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).