2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;2,3-dihydroxybutanedioic acid

C25H31N3O8S — CID 24748386

IUPAC2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H25N3O2S.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h1-8,25H,9-16H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyBQYYFZVMQUIQOU-UHFFFAOYSA-N
MW533.60 g/mol
LogP0.73
Rot. Bonds8

About 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;2,3-dihydroxybutanedioic acid

2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;2,3-dihydroxybutanedioic acid (PubChem CID 24748386) has the molecular formula C25H31N3O8S and a molecular weight of 533.60 g/mol. Its IUPAC name is 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;2,3-dihydroxybutanedioic acid
PubChem CID24748386
Molecular FormulaC25H31N3O8S
Molecular Weight533.60 g/mol
Exact Mass533.18
IUPAC Name2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H25N3O2S.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h1-8,25H,9-16H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyBQYYFZVMQUIQOU-UHFFFAOYSA-N
XLogP0.73
TPSA163.36 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;2,3-dihydroxybutanedioic acid?
The IUPAC name of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;2,3-dihydroxybutanedioic acid (CID 24748386) is 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;2,3-dihydroxybutanedioic acid is O=C(O)C(O)C(O)C(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;2,3-dihydroxybutanedioic acid?
The InChIKey is BQYYFZVMQUIQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h1-8,25H,9-16H2;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;2,3-dihydroxybutanedioic acid?
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;2,3-dihydroxybutanedioic acid has a molecular weight of 533.60 g/mol, XLogP of 0.73, 8 rotatable bonds, 5 hydrogen bond donors, and 10 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;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 24748386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).