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

C26H27N3O2S — CID 4661803

IUPAC5-ethyl-N-[2-(N-ethylanilino)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN(CCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2)c1ccccc1
InChIInChI=1S/C26H27N3O2S/c1-3-28(20-10-6-5-7-11-20)17-16-27-25(30)19-14-15-24-22(18-19)29(4-2)26(31)21-12-8-9-13-23(21)32-24/h5-15,18H,3-4,16-17H2,1-2H3,(H,27,30)
InChIKeyUTZKTLJXUVDXSB-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.07
Rot. Bonds7

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

5-ethyl-N-[2-(N-ethylanilino)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 4661803) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is 5-ethyl-N-[2-(N-ethylanilino)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[2-(N-ethylanilino)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID4661803
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC Name5-ethyl-N-[2-(N-ethylanilino)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN(CCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2)c1ccccc1
InChIInChI=1S/C26H27N3O2S/c1-3-28(20-10-6-5-7-11-20)17-16-27-25(30)19-14-15-24-22(18-19)29(4-2)26(31)21-12-8-9-13-23(21)32-24/h5-15,18H,3-4,16-17H2,1-2H3,(H,27,30)
InChIKeyUTZKTLJXUVDXSB-UHFFFAOYSA-N
XLogP5.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4530305
5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4661802
5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4530306
5-ethyl-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5091166
5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4053618
N-[3-(diethylamino)propyl]-5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4077357
N-[2-(N-ethylanilino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860968
5-[(2,5-dimethylphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3676381
5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20854105
diethyl-[2-[[5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]ethyl]azanium
CID 4062526
N-benzyl-5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990744
N-[(4-chlorophenyl)methyl]-5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4672367

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[2-(N-ethylanilino)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-ethyl-N-[2-(N-ethylanilino)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 4661803) is 5-ethyl-N-[2-(N-ethylanilino)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-ethyl-N-[2-(N-ethylanilino)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-ethyl-N-[2-(N-ethylanilino)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN(CCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2)c1ccccc1.
What is the InChIKey of 5-ethyl-N-[2-(N-ethylanilino)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is UTZKTLJXUVDXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-3-28(20-10-6-5-7-11-20)17-16-27-25(30)19-14-15-24-22(18-19)29(4-2)26(31)21-12-8-9-13-23(21)32-24/h5-15,18H,3-4,16-17H2,1-2H3,(H,27,30).
What are the key properties of 5-ethyl-N-[2-(N-ethylanilino)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-ethyl-N-[2-(N-ethylanilino)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[2-(N-ethylanilino)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 4661803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).