8-bromo-6-ethyl-N-(3-morpholin-4-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C23H26BrN3O2S — CID 6621756

IUPAC8-bromo-6-ethyl-N-(3-morpholin-4-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCCCN3CCOCC3)ccc2Sc2ccc(Br)cc21
InChIInChI=1S/C23H26BrN3O2S/c1-2-19-18-15-17(24)5-7-21(18)30-22-6-4-16(14-20(22)26-19)23(28)25-8-3-9-27-10-12-29-13-11-27/h4-7,14-15H,2-3,8-13H2,1H3,(H,25,28)
InChIKeyOPISDYOQXZCADW-UHFFFAOYSA-N
MW488.45 g/mol
LogP4.90
Rot. Bonds6

About 8-bromo-6-ethyl-N-(3-morpholin-4-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

8-bromo-6-ethyl-N-(3-morpholin-4-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 6621756) has the molecular formula C23H26BrN3O2S and a molecular weight of 488.45 g/mol. Its IUPAC name is 8-bromo-6-ethyl-N-(3-morpholin-4-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name8-bromo-6-ethyl-N-(3-morpholin-4-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID6621756
Molecular FormulaC23H26BrN3O2S
Molecular Weight488.45 g/mol
Exact Mass487.09
IUPAC Name8-bromo-6-ethyl-N-(3-morpholin-4-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCCCN3CCOCC3)ccc2Sc2ccc(Br)cc21
InChIInChI=1S/C23H26BrN3O2S/c1-2-19-18-15-17(24)5-7-21(18)30-22-6-4-16(14-20(22)26-19)23(28)25-8-3-9-27-10-12-29-13-11-27/h4-7,14-15H,2-3,8-13H2,1H3,(H,25,28)
InChIKeyOPISDYOQXZCADW-UHFFFAOYSA-N
XLogP4.90
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 8-bromo-6-ethyl-N-(3-morpholin-4-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 8-bromo-6-ethyl-N-(3-morpholin-4-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 6621756) is 8-bromo-6-ethyl-N-(3-morpholin-4-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 8-bromo-6-ethyl-N-(3-morpholin-4-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 8-bromo-6-ethyl-N-(3-morpholin-4-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CCC1=Nc2cc(C(=O)NCCCN3CCOCC3)ccc2Sc2ccc(Br)cc21.
What is the InChIKey of 8-bromo-6-ethyl-N-(3-morpholin-4-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is OPISDYOQXZCADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O2S/c1-2-19-18-15-17(24)5-7-21(18)30-22-6-4-16(14-20(22)26-19)23(28)25-8-3-9-27-10-12-29-13-11-27/h4-7,14-15H,2-3,8-13H2,1H3,(H,25,28).
What are the key properties of 8-bromo-6-ethyl-N-(3-morpholin-4-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
8-bromo-6-ethyl-N-(3-morpholin-4-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 488.45 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-ethyl-N-(3-morpholin-4-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 6621756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).