N-butyl-6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide

C18H16ClFN2OS — CID 42641355

IUPACN-butyl-6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)N=C(Cl)c1cc(F)ccc1S2
InChIInChI=1S/C18H16ClFN2OS/c1-2-3-8-21-18(23)11-4-6-16-14(9-11)22-17(19)13-10-12(20)5-7-15(13)24-16/h4-7,9-10H,2-3,8H2,1H3,(H,21,23)
InChIKeyFIZJGHNUTUHMGU-UHFFFAOYSA-N
MW362.86 g/mol
LogP5.14
Rot. Bonds4

About N-butyl-6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide

N-butyl-6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 42641355) has the molecular formula C18H16ClFN2OS and a molecular weight of 362.86 g/mol. Its IUPAC name is N-butyl-6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID42641355
Molecular FormulaC18H16ClFN2OS
Molecular Weight362.86 g/mol
Exact Mass362.07
IUPAC NameN-butyl-6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)N=C(Cl)c1cc(F)ccc1S2
InChIInChI=1S/C18H16ClFN2OS/c1-2-3-8-21-18(23)11-4-6-16-14(9-11)22-17(19)13-10-12(20)5-7-15(13)24-16/h4-7,9-10H,2-3,8H2,1H3,(H,21,23)
InChIKeyFIZJGHNUTUHMGU-UHFFFAOYSA-N
XLogP5.14
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.86
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-butyl-6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-6-(4-chlorophenyl)-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 42642496
N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990526
N-butyl-9-chloro-6-(4-chloro-2-methylphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482633
N-butyl-9-chloro-6-(2,4-dichlorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-butyl-6-(2,4-dichlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(2,4-dichlorophenyl)-9-fluoro-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 159253335
N-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 70997547
N-[3-[butyl(methyl)amino]propyl]-8-chloro-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 122174880
N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872203
N-[[6-(5-chloro-2-pyridinyl)-8-fluorobenzo[b][1,4]benzothiazepin-3-yl]-cyclopropylidenemethyl]butan-1-amine
CID 143817674
6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872124
N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990541
N-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434718
6-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434672

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-butyl-6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 42641355) is N-butyl-6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-butyl-6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-butyl-6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide is CCCCNC(=O)c1ccc2c(c1)N=C(Cl)c1cc(F)ccc1S2.
What is the InChIKey of N-butyl-6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is FIZJGHNUTUHMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2OS/c1-2-3-8-21-18(23)11-4-6-16-14(9-11)22-17(19)13-10-12(20)5-7-15(13)24-16/h4-7,9-10H,2-3,8H2,1H3,(H,21,23).
What are the key properties of N-butyl-6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-butyl-6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 362.86 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 42641355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).