5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C25H24N2O2S — CID 4661802

IUPAC5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCc3ccc(C)cc3)cc21
InChIInChI=1S/C25H24N2O2S/c1-3-27-21-16-19(24(28)26-15-14-18-10-8-17(2)9-11-18)12-13-23(21)30-22-7-5-4-6-20(22)25(27)29/h4-13,16H,3,14-15H2,1-2H3,(H,26,28)
InChIKeyOWZCPJMKLFPHNF-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.10
Rot. Bonds5

About 5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 4661802) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID4661802
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCc3ccc(C)cc3)cc21
InChIInChI=1S/C25H24N2O2S/c1-3-27-21-16-19(24(28)26-15-14-18-10-8-17(2)9-11-18)12-13-23(21)30-22-7-5-4-6-20(22)25(27)29/h4-13,16H,3,14-15H2,1-2H3,(H,26,28)
InChIKeyOWZCPJMKLFPHNF-UHFFFAOYSA-N
XLogP5.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Related Compounds

diethyl-[2-[[5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]ethyl]azanium
CID 4062526
N-[3-(diethylamino)propyl]-5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4077357
5-[(2,5-dimethylphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3676381
5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4530306
5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4530305
5-ethyl-N-[2-(N-ethylanilino)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4661803
5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20854105
5-ethyl-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5091166
5-methyl-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 144786176
5-ethyl-3-methylbenzo[b][1,4]benzothiazepin-6-one
CID 121432213
5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3403841
5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4053618

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 4661802) is 5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCc3ccc(C)cc3)cc21.
What is the InChIKey of 5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is OWZCPJMKLFPHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-3-27-21-16-19(24(28)26-15-14-18-10-8-17(2)9-11-18)12-13-23(21)30-22-7-5-4-6-20(22)25(27)29/h4-13,16H,3,14-15H2,1-2H3,(H,26,28).
What are the key properties of 5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 416.55 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 4661802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).