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

C28H34N4O2S — CID 71151783

IUPAC1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,4-dimethylpiperidine-2,6-dione
SMILESCC1(C)CC(=O)N(CCCCN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)C(=O)C1
InChIInChI=1S/C28H34N4O2S/c1-28(2)19-25(33)32(26(34)20-28)14-8-7-13-30-15-17-31(18-16-30)27-21-9-3-5-11-23(21)35-24-12-6-4-10-22(24)29-27/h3-6,9-12H,7-8,13-20H2,1-2H3
InChIKeyMNJTWICXOXPUAP-UHFFFAOYSA-N
MW490.67 g/mol
LogP4.80
Rot. Bonds5

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

1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,4-dimethylpiperidine-2,6-dione (PubChem CID 71151783) has the molecular formula C28H34N4O2S and a molecular weight of 490.67 g/mol. Its IUPAC name is 1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,4-dimethylpiperidine-2,6-dione.

Molecular Properties

Compound Name1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,4-dimethylpiperidine-2,6-dione
PubChem CID71151783
Molecular FormulaC28H34N4O2S
Molecular Weight490.67 g/mol
Exact Mass490.24
IUPAC Name1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,4-dimethylpiperidine-2,6-dione
SMILESCC1(C)CC(=O)N(CCCCN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)C(=O)C1
InChIInChI=1S/C28H34N4O2S/c1-28(2)19-25(33)32(26(34)20-28)14-8-7-13-30-15-17-31(18-16-30)27-21-9-3-5-11-23(21)35-24-12-6-4-10-22(24)29-27/h3-6,9-12H,7-8,13-20H2,1-2H3
InChIKeyMNJTWICXOXPUAP-UHFFFAOYSA-N
XLogP4.80
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 54.80
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'}

Analyze 1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,4-dimethylpiperidine-2,6-dione with MolForge

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Related Compounds

3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 71151836
1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione
CID 71151705
3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-di(propan-2-yl)imidazolidine-2,4-dione
CID 71151764
2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione
CID 123466795
3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 71151787
3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-dicyclopropylimidazolidine-2,4-dione
CID 71151935
2-[2-[4-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethoxy]ethanol
CID 125344076
2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123386151
1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone
CID 44546073
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methanamine;propane
CID 145486654
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;2,3-dihydroxybutanedioic acid
CID 24748386
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,4-dimethylpiperidine-2,6-dione?
The IUPAC name of 1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,4-dimethylpiperidine-2,6-dione (CID 71151783) is 1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,4-dimethylpiperidine-2,6-dione.
What is the SMILES notation for 1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,4-dimethylpiperidine-2,6-dione?
The canonical SMILES for 1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,4-dimethylpiperidine-2,6-dione is CC1(C)CC(=O)N(CCCCN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)C(=O)C1.
What is the InChIKey of 1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,4-dimethylpiperidine-2,6-dione?
The InChIKey is MNJTWICXOXPUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2S/c1-28(2)19-25(33)32(26(34)20-28)14-8-7-13-30-15-17-31(18-16-30)27-21-9-3-5-11-23(21)35-24-12-6-4-10-22(24)29-27/h3-6,9-12H,7-8,13-20H2,1-2H3.
What are the key properties of 1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,4-dimethylpiperidine-2,6-dione?
1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,4-dimethylpiperidine-2,6-dione has a molecular weight of 490.67 g/mol, XLogP of 4.80, 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]-4,4-dimethylpiperidine-2,6-dione is sourced from PubChem (CID 71151783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).