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

C24H21FN2OS — CID 58871871

IUPACN-butyl-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2
InChIInChI=1S/C24H21FN2OS/c1-2-3-14-26-24(28)17-10-13-22-20(15-17)27-23(16-8-11-18(25)12-9-16)19-6-4-5-7-21(19)29-22/h4-13,15H,2-3,14H2,1H3,(H,26,28)
InChIKeyGLSUJMZKBXMLEB-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.99
Rot. Bonds5

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

N-butyl-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58871871) has the molecular formula C24H21FN2OS and a molecular weight of 404.51 g/mol. Its IUPAC name is N-butyl-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58871871
Molecular FormulaC24H21FN2OS
Molecular Weight404.51 g/mol
Exact Mass404.14
IUPAC NameN-butyl-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2
InChIInChI=1S/C24H21FN2OS/c1-2-3-14-26-24(28)17-10-13-22-20(15-17)27-23(16-8-11-18(25)12-9-16)19-6-4-5-7-21(19)29-22/h4-13,15H,2-3,14H2,1H3,(H,26,28)
InChIKeyGLSUJMZKBXMLEB-UHFFFAOYSA-N
XLogP5.99
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-butyl-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-butyl-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 58871871) is N-butyl-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-butyl-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-butyl-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CCCCNC(=O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2.
What is the InChIKey of N-butyl-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is GLSUJMZKBXMLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2OS/c1-2-3-14-26-24(28)17-10-13-22-20(15-17)27-23(16-8-11-18(25)12-9-16)19-6-4-5-7-21(19)29-22/h4-13,15H,2-3,14H2,1H3,(H,26,28).
What are the key properties of N-butyl-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
N-butyl-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58871871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).