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

C24H20ClFN2OS — CID 42596959

IUPACN-butyl-6-(3-chloro-4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)N=C(c1ccc(F)c(Cl)c1)c1ccccc1S2
InChIInChI=1S/C24H20ClFN2OS/c1-2-3-12-27-24(29)16-9-11-22-20(14-16)28-23(15-8-10-19(26)18(25)13-15)17-6-4-5-7-21(17)30-22/h4-11,13-14H,2-3,12H2,1H3,(H,27,29)
InChIKeyOHOQFGDSEWQDAX-UHFFFAOYSA-N
MW438.96 g/mol
LogP6.64
Rot. Bonds5

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

N-butyl-6-(3-chloro-4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 42596959) has the molecular formula C24H20ClFN2OS and a molecular weight of 438.96 g/mol. Its IUPAC name is N-butyl-6-(3-chloro-4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-6-(3-chloro-4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID42596959
Molecular FormulaC24H20ClFN2OS
Molecular Weight438.96 g/mol
Exact Mass438.10
IUPAC NameN-butyl-6-(3-chloro-4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)N=C(c1ccc(F)c(Cl)c1)c1ccccc1S2
InChIInChI=1S/C24H20ClFN2OS/c1-2-3-12-27-24(29)16-9-11-22-20(14-16)28-23(15-8-10-19(26)18(25)13-15)17-6-4-5-7-21(17)30-22/h4-11,13-14H,2-3,12H2,1H3,(H,27,29)
InChIKeyOHOQFGDSEWQDAX-UHFFFAOYSA-N
XLogP6.64
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.96
LogP ≤ 56.64
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-(3-chloro-4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-butyl-6-(3-chloro-4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 42596959) is N-butyl-6-(3-chloro-4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-butyl-6-(3-chloro-4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-butyl-6-(3-chloro-4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CCCCNC(=O)c1ccc2c(c1)N=C(c1ccc(F)c(Cl)c1)c1ccccc1S2.
What is the InChIKey of N-butyl-6-(3-chloro-4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is OHOQFGDSEWQDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2OS/c1-2-3-12-27-24(29)16-9-11-22-20(14-16)28-23(15-8-10-19(26)18(25)13-15)17-6-4-5-7-21(17)30-22/h4-11,13-14H,2-3,12H2,1H3,(H,27,29).
What are the key properties of N-butyl-6-(3-chloro-4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
N-butyl-6-(3-chloro-4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 438.96 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-(3-chloro-4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 42596959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).