methyl 3-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]-2-(methylamino)propanoate

C26H34N4O4S — CID 24955619

IUPACmethyl 3-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]-2-(methylamino)propanoate
SMILESCNC(COCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1)C(=O)OC
InChIInChI=1S/C26H34N4O4S/c1-27-22(26(31)32-2)19-34-18-17-33-16-15-29-11-13-30(14-12-29)25-20-7-3-5-9-23(20)35-24-10-6-4-8-21(24)28-25/h3-10,22,27H,11-19H2,1-2H3
InChIKeyARKOGBMYDYGABK-UHFFFAOYSA-N
MW498.65 g/mol
LogP2.64
Rot. Bonds10

About methyl 3-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]-2-(methylamino)propanoate

methyl 3-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]-2-(methylamino)propanoate (PubChem CID 24955619) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is methyl 3-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]-2-(methylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]-2-(methylamino)propanoate
PubChem CID24955619
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC Namemethyl 3-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]-2-(methylamino)propanoate
SMILESCNC(COCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1)C(=O)OC
InChIInChI=1S/C26H34N4O4S/c1-27-22(26(31)32-2)19-34-18-17-33-16-15-29-11-13-30(14-12-29)25-20-7-3-5-9-23(20)35-24-10-6-4-8-21(24)28-25/h3-10,22,27H,11-19H2,1-2H3
InChIKeyARKOGBMYDYGABK-UHFFFAOYSA-N
XLogP2.64
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 methyl 3-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]-2-(methylamino)propanoate?
The IUPAC name of methyl 3-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]-2-(methylamino)propanoate (CID 24955619) is methyl 3-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]-2-(methylamino)propanoate.
What is the SMILES notation for methyl 3-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]-2-(methylamino)propanoate?
The canonical SMILES for methyl 3-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]-2-(methylamino)propanoate is CNC(COCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1)C(=O)OC.
What is the InChIKey of methyl 3-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]-2-(methylamino)propanoate?
The InChIKey is ARKOGBMYDYGABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-27-22(26(31)32-2)19-34-18-17-33-16-15-29-11-13-30(14-12-29)25-20-7-3-5-9-23(20)35-24-10-6-4-8-21(24)28-25/h3-10,22,27H,11-19H2,1-2H3.
What are the key properties of methyl 3-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]-2-(methylamino)propanoate?
methyl 3-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]-2-(methylamino)propanoate has a molecular weight of 498.65 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]-2-(methylamino)propanoate is sourced from PubChem (CID 24955619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).