2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methanamine;propane

C28H46N4O2S — CID 145486654

IUPAC2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methanamine;propane
SMILESCCC.CCC.CN.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H25N3O2S.2C3H8.CH5N/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;2*1-3-2;1-2/h1-8,25H,9-16H2;2*3H2,1-2H3;2H2,1H3
InChIKeyOQUJKMAACPMINM-UHFFFAOYSA-N
MW502.77 g/mol
LogP5.26
Rot. Bonds5

About 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methanamine;propane

2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methanamine;propane (PubChem CID 145486654) has the molecular formula C28H46N4O2S and a molecular weight of 502.77 g/mol. Its IUPAC name is 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methanamine;propane.

Molecular Properties

Compound Name2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methanamine;propane
PubChem CID145486654
Molecular FormulaC28H46N4O2S
Molecular Weight502.77 g/mol
Exact Mass502.33
IUPAC Name2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methanamine;propane
SMILESCCC.CCC.CN.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H25N3O2S.2C3H8.CH5N/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;2*1-3-2;1-2/h1-8,25H,9-16H2;2*3H2,1-2H3;2H2,1H3
InChIKeyOQUJKMAACPMINM-UHFFFAOYSA-N
XLogP5.26
TPSA74.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.77
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,6,6-tetradeuteriopiperazin-1-yl)ethoxy]ethanol
CID 45254090
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;2,3-dihydroxybutanedioic acid
CID 24748386
2-[2-[4-(8-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol
CID 70876181
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
2-[2-[4-[9-(methylaminomethyl)benzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol
CID 130282232
methyl 3-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]-2-(methylamino)propanoate
CID 24955619
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
CID 25176893
bis(5H-benzo[b][1,4]benzothiazepin-6-one);2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methane;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;2-(2-piperazin-1-ylethoxy)ethanol
CID 162224009
2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-4-methylpiperazin-4-ium-1-yl)ethoxy]ethanol
CID 90739751
2-[2-[4-benzo[b][1,4]benzothiazepin-6-yl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-yl]ethoxy]ethanol iodide
CID 138111268
2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,6,6-tetradeuteriopiperazin-1-yl)-1,1,2,2-tetradeuterioethoxy]ethanol
CID 45256788

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methanamine;propane?
The IUPAC name of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methanamine;propane (CID 145486654) is 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methanamine;propane.
What is the SMILES notation for 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methanamine;propane?
The canonical SMILES for 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methanamine;propane is CCC.CCC.CN.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methanamine;propane?
The InChIKey is OQUJKMAACPMINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S.2C3H8.CH5N/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;2*1-3-2;1-2/h1-8,25H,9-16H2;2*3H2,1-2H3;2H2,1H3.
What are the key properties of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methanamine;propane?
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methanamine;propane has a molecular weight of 502.77 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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;methanamine;propane is sourced from PubChem (CID 145486654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).