N-[3-[butyl(methyl)amino]propyl]-8-chloro-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide

C23H28ClN3OS — CID 122174880

IUPACN-[3-[butyl(methyl)amino]propyl]-8-chloro-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCN(C)CCCNC(=O)c1ccc2c(c1)N=C(C)c1cc(Cl)ccc1S2
InChIInChI=1S/C23H28ClN3OS/c1-4-5-12-27(3)13-6-11-25-23(28)17-7-9-22-20(14-17)26-16(2)19-15-18(24)8-10-21(19)29-22/h7-10,14-15H,4-6,11-13H2,1-3H3,(H,25,28)
InChIKeyIYNWFNOEIUPTNL-UHFFFAOYSA-N
MW430.02 g/mol
LogP5.80
Rot. Bonds8

About N-[3-[butyl(methyl)amino]propyl]-8-chloro-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-[3-[butyl(methyl)amino]propyl]-8-chloro-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 122174880) has the molecular formula C23H28ClN3OS and a molecular weight of 430.02 g/mol. Its IUPAC name is N-[3-[butyl(methyl)amino]propyl]-8-chloro-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[butyl(methyl)amino]propyl]-8-chloro-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID122174880
Molecular FormulaC23H28ClN3OS
Molecular Weight430.02 g/mol
Exact Mass429.16
IUPAC NameN-[3-[butyl(methyl)amino]propyl]-8-chloro-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCN(C)CCCNC(=O)c1ccc2c(c1)N=C(C)c1cc(Cl)ccc1S2
InChIInChI=1S/C23H28ClN3OS/c1-4-5-12-27(3)13-6-11-25-23(28)17-7-9-22-20(14-17)26-16(2)19-15-18(24)8-10-21(19)29-22/h7-10,14-15H,4-6,11-13H2,1-3H3,(H,25,28)
InChIKeyIYNWFNOEIUPTNL-UHFFFAOYSA-N
XLogP5.80
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.02
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propyl]-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92656957
N-butyl-9-chloro-6-(4-chloro-2-methylphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482633
N-butyl-6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641355
N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872203
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-[3-[butyl(methyl)amino]propyl]-6-methylnaphthalene-2-carboxamide
CID 142825847
N-[3-[cyclohexyl(methyl)amino]propyl]-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20851275
8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434770
N-[(2-chlorophenyl)methyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434774
N-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434718
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[butyl(methyl)amino]propyl]-8-chloro-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[3-[butyl(methyl)amino]propyl]-8-chloro-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 122174880) is N-[3-[butyl(methyl)amino]propyl]-8-chloro-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[3-[butyl(methyl)amino]propyl]-8-chloro-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[3-[butyl(methyl)amino]propyl]-8-chloro-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCCN(C)CCCNC(=O)c1ccc2c(c1)N=C(C)c1cc(Cl)ccc1S2.
What is the InChIKey of N-[3-[butyl(methyl)amino]propyl]-8-chloro-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is IYNWFNOEIUPTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3OS/c1-4-5-12-27(3)13-6-11-25-23(28)17-7-9-22-20(14-17)26-16(2)19-15-18(24)8-10-21(19)29-22/h7-10,14-15H,4-6,11-13H2,1-3H3,(H,25,28).
What are the key properties of N-[3-[butyl(methyl)amino]propyl]-8-chloro-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[3-[butyl(methyl)amino]propyl]-8-chloro-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 430.02 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[butyl(methyl)amino]propyl]-8-chloro-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 122174880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).