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

C24H30N3O2S+ — CID 4530305

IUPAC5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCC[NH+]3CCCCC3)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)/p+1
InChIKeyFKCFYPUZVBMDED-UHFFFAOYSA-O
MW424.59 g/mol
LogP3.01
Rot. Bonds6

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

5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 4530305) has the molecular formula C24H30N3O2S+ and a molecular weight of 424.59 g/mol. Its IUPAC name is 5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID4530305
Molecular FormulaC24H30N3O2S+
Molecular Weight424.59 g/mol
Exact Mass424.21
IUPAC Name5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCC[NH+]3CCCCC3)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)/p+1
InChIKeyFKCFYPUZVBMDED-UHFFFAOYSA-O
XLogP3.01
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5060427
5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4530306
5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4053618
5-ethyl-N-[2-(N-ethylanilino)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4661803
5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5080375
5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4661802
5-ethyl-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5091166
N-[3-(diethylamino)propyl]-5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4077357
5-[(3-chlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5060425
N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4296042
5-[(3-chlorophenyl)methyl]-N-[3-[cyclohexyl(methyl)amino]propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 56680548
5-[(3-chlorophenyl)methyl]-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 3606874

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 4530305) is 5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCC[NH+]3CCCCC3)cc21.
What is the InChIKey of 5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is FKCFYPUZVBMDED-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 424.59 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 4530305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).