N-ethoxy-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C22H17FN2O2S — CID 58872041

IUPACN-ethoxy-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCONC(=O)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2
InChIInChI=1S/C22H17FN2O2S/c1-2-27-25-22(26)15-10-11-20-18(13-15)24-21(14-6-5-7-16(23)12-14)17-8-3-4-9-19(17)28-20/h3-13H,2H2,1H3,(H,25,26)
InChIKeyVAAIWMPQKFTTEL-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.14
Rot. Bonds4

About N-ethoxy-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide

N-ethoxy-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58872041) has the molecular formula C22H17FN2O2S and a molecular weight of 392.46 g/mol. Its IUPAC name is N-ethoxy-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-ethoxy-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58872041
Molecular FormulaC22H17FN2O2S
Molecular Weight392.46 g/mol
Exact Mass392.10
IUPAC NameN-ethoxy-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCONC(=O)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2
InChIInChI=1S/C22H17FN2O2S/c1-2-27-25-22(26)15-10-11-20-18(13-15)24-21(14-6-5-7-16(23)12-14)17-8-3-4-9-19(17)28-20/h3-13H,2H2,1H3,(H,25,26)
InChIKeyVAAIWMPQKFTTEL-UHFFFAOYSA-N
XLogP5.14
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-Phenylpropyl)-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990348
N-Benzyl-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990544
N,2,11-trimethyldibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 15990577
2-Methyl-N-(2-phenylethyl)-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990322
11-Ethyl-N-(4-fluorobenzyl)-2-methyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 20851314
N~8~-methyl-11-propyldibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 6621639
N-(4-Fluorobenzyl)-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 20851361
11-Methyl-N-(2-phenylethyl)dibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 6621637
N-Benzyl-11-ethyl-N,2-dimethyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 6621727
11-methyl-N~8~-(4-methylbenzyl)dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 6621814
11-Methyl-N-(1-phenylethyl)dibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 6621838
11-Ethyl-N-(4-fluorobenzyl)dibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 20967462

Frequently Asked Questions

What is the IUPAC name of N-ethoxy-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-ethoxy-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 58872041) is N-ethoxy-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-ethoxy-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-ethoxy-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CCONC(=O)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2.
What is the InChIKey of N-ethoxy-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is VAAIWMPQKFTTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O2S/c1-2-27-25-22(26)15-10-11-20-18(13-15)24-21(14-6-5-7-16(23)12-14)17-8-3-4-9-19(17)28-20/h3-13H,2H2,1H3,(H,25,26).
What are the key properties of N-ethoxy-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
N-ethoxy-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58872041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).