N-butyl-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C24H21FN2OS — CID 58872047

IUPACN-butyl-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)N=C(c1ccccc1F)c1ccccc1S2
InChIInChI=1S/C24H21FN2OS/c1-2-3-14-26-24(28)16-12-13-22-20(15-16)27-23(17-8-4-6-10-19(17)25)18-9-5-7-11-21(18)29-22/h4-13,15H,2-3,14H2,1H3,(H,26,28)
InChIKeyNMJCXBMMPQGPPN-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.99
Rot. Bonds5

About N-butyl-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide

N-butyl-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58872047) has the molecular formula C24H21FN2OS and a molecular weight of 404.51 g/mol. Its IUPAC name is N-butyl-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58872047
Molecular FormulaC24H21FN2OS
Molecular Weight404.51 g/mol
Exact Mass404.14
IUPAC NameN-butyl-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)N=C(c1ccccc1F)c1ccccc1S2
InChIInChI=1S/C24H21FN2OS/c1-2-3-14-26-24(28)16-12-13-22-20(15-16)27-23(17-8-4-6-10-19(17)25)18-9-5-7-11-21(18)29-22/h4-13,15H,2-3,14H2,1H3,(H,26,28)
InChIKeyNMJCXBMMPQGPPN-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-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-butyl-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 58872047) is N-butyl-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-butyl-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-butyl-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CCCCNC(=O)c1ccc2c(c1)N=C(c1ccccc1F)c1ccccc1S2.
What is the InChIKey of N-butyl-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is NMJCXBMMPQGPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2OS/c1-2-3-14-26-24(28)16-12-13-22-20(15-16)27-23(17-8-4-6-10-19(17)25)18-9-5-7-11-21(18)29-22/h4-13,15H,2-3,14H2,1H3,(H,26,28).
What are the key properties of N-butyl-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
N-butyl-6-(2-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-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58872047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).