5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C24H29N3O2S — CID 4530306

IUPAC5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCCN3CCCCC3)cc21
InChIInChI=1S/C24H29N3O2S/c1-2-27-20-17-18(23(28)25-13-8-16-26-14-6-3-7-15-26)11-12-22(20)30-21-10-5-4-9-19(21)24(27)29/h4-5,9-12,17H,2-3,6-8,13-16H2,1H3,(H,25,28)
InChIKeyFKCFYPUZVBMDED-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.42
Rot. Bonds6

About 5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 4530306) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID4530306
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCCN3CCCCC3)cc21
InChIInChI=1S/C24H29N3O2S/c1-2-27-20-17-18(23(28)25-13-8-16-26-14-6-3-7-15-26)11-12-22(20)30-21-10-5-4-9-19(21)24(27)29/h4-5,9-12,17H,2-3,6-8,13-16H2,1H3,(H,25,28)
InChIKeyFKCFYPUZVBMDED-UHFFFAOYSA-N
XLogP4.42
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 4530306) is 5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCCN3CCCCC3)cc21.
What is the InChIKey of 5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is FKCFYPUZVBMDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-2-27-20-17-18(23(28)25-13-8-16-26-14-6-3-7-15-26)11-12-22(20)30-21-10-5-4-9-19(21)24(27)29/h4-5,9-12,17H,2-3,6-8,13-16H2,1H3,(H,25,28).
What are the key properties of 5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 423.58 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 4530306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).