N-butyl-9-chloro-6-(4-chloro-2-methylphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C25H22Cl2N2OS — CID 145482633

IUPACN-butyl-9-chloro-6-(4-chloro-2-methylphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1C)c1ccc(Cl)cc1S2
InChIInChI=1S/C25H22Cl2N2OS/c1-3-4-11-28-25(30)16-5-10-22-21(13-16)29-24(19-8-6-17(26)12-15(19)2)20-9-7-18(27)14-23(20)31-22/h5-10,12-14H,3-4,11H2,1-2H3,(H,28,30)
InChIKeyBJFIAWFWSBNJOG-UHFFFAOYSA-N
MW469.44 g/mol
LogP7.47
Rot. Bonds5

About N-butyl-9-chloro-6-(4-chloro-2-methylphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide

N-butyl-9-chloro-6-(4-chloro-2-methylphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 145482633) has the molecular formula C25H22Cl2N2OS and a molecular weight of 469.44 g/mol. Its IUPAC name is N-butyl-9-chloro-6-(4-chloro-2-methylphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-9-chloro-6-(4-chloro-2-methylphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID145482633
Molecular FormulaC25H22Cl2N2OS
Molecular Weight469.44 g/mol
Exact Mass468.08
IUPAC NameN-butyl-9-chloro-6-(4-chloro-2-methylphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1C)c1ccc(Cl)cc1S2
InChIInChI=1S/C25H22Cl2N2OS/c1-3-4-11-28-25(30)16-5-10-22-21(13-16)29-24(19-8-6-17(26)12-15(19)2)20-9-7-18(27)14-23(20)31-22/h5-10,12-14H,3-4,11H2,1-2H3,(H,28,30)
InChIKeyBJFIAWFWSBNJOG-UHFFFAOYSA-N
XLogP7.47
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.44
LogP ≤ 57.47
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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Related Compounds

N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872203
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-butyl-6-(4-chlorophenyl)-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 42642496
N-[3-[butyl(methyl)amino]propyl]-8-chloro-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 122174880
N-butyl-6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641355
N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990526
6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872124
8-chloro-N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propyl]-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92656957
6-(3-methylthiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641813
N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641472
1-N-butyl-3-N-(4-chloro-2-methylphenyl)benzene-1,3-dicarboxamide
CID 109051168
5-chloro-2-methyl-N-[3-(methylamino)propyl]benzamide
CID 82883709

Frequently Asked Questions

What is the IUPAC name of N-butyl-9-chloro-6-(4-chloro-2-methylphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-butyl-9-chloro-6-(4-chloro-2-methylphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 145482633) is N-butyl-9-chloro-6-(4-chloro-2-methylphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-butyl-9-chloro-6-(4-chloro-2-methylphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-butyl-9-chloro-6-(4-chloro-2-methylphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CCCCNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1C)c1ccc(Cl)cc1S2.
What is the InChIKey of N-butyl-9-chloro-6-(4-chloro-2-methylphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is BJFIAWFWSBNJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2OS/c1-3-4-11-28-25(30)16-5-10-22-21(13-16)29-24(19-8-6-17(26)12-15(19)2)20-9-7-18(27)14-23(20)31-22/h5-10,12-14H,3-4,11H2,1-2H3,(H,28,30).
What are the key properties of N-butyl-9-chloro-6-(4-chloro-2-methylphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
N-butyl-9-chloro-6-(4-chloro-2-methylphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 469.44 g/mol, XLogP of 7.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-9-chloro-6-(4-chloro-2-methylphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 145482633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).