2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol

C21H25N3O4S — CID 10788000

IUPAC2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol
SMILESO=S1(=O)c2ccccc2N=C(N2CCN(CCOCCO)CC2)c2ccccc21
InChIInChI=1S/C21H25N3O4S/c25-14-16-28-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)29(26,27)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
InChIKeySQUTWXZEWJNIQN-UHFFFAOYSA-N
MW415.52 g/mol
LogP1.54
Rot. Bonds5

About 2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol

2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol (PubChem CID 10788000) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol
PubChem CID10788000
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol
SMILESO=S1(=O)c2ccccc2N=C(N2CCN(CCOCCO)CC2)c2ccccc21
InChIInChI=1S/C21H25N3O4S/c25-14-16-28-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)29(26,27)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
InChIKeySQUTWXZEWJNIQN-UHFFFAOYSA-N
XLogP1.54
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol (CID 10788000) is 2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol is O=S1(=O)c2ccccc2N=C(N2CCN(CCOCCO)CC2)c2ccccc21.
What is the InChIKey of 2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol?
The InChIKey is SQUTWXZEWJNIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c25-14-16-28-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)29(26,27)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2.
What are the key properties of 2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol?
2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol has a molecular weight of 415.52 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol is sourced from PubChem (CID 10788000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).