N-butyl-N-methyl-6-[2-(methylamino)phenyl]benzo[b][1,4]benzothiazepine-3-carboxamide;ethane

C28H33N3OS — CID 145482695

IUPACN-butyl-N-methyl-6-[2-(methylamino)phenyl]benzo[b][1,4]benzothiazepine-3-carboxamide;ethane
SMILESCC.CCCCN(C)C(=O)c1ccc2c(c1)N=C(c1ccccc1NC)c1ccccc1S2
InChIInChI=1S/C26H27N3OS.C2H6/c1-4-5-16-29(3)26(30)18-14-15-24-22(17-18)28-25(19-10-6-8-12-21(19)27-2)20-11-7-9-13-23(20)31-24;1-2/h6-15,17,27H,4-5,16H2,1-3H3;1-2H3
InChIKeyROEPLIYWHUFCKH-UHFFFAOYSA-N
MW459.66 g/mol
LogP7.26
Rot. Bonds6

About N-butyl-N-methyl-6-[2-(methylamino)phenyl]benzo[b][1,4]benzothiazepine-3-carboxamide;ethane

N-butyl-N-methyl-6-[2-(methylamino)phenyl]benzo[b][1,4]benzothiazepine-3-carboxamide;ethane (PubChem CID 145482695) has the molecular formula C28H33N3OS and a molecular weight of 459.66 g/mol. Its IUPAC name is N-butyl-N-methyl-6-[2-(methylamino)phenyl]benzo[b][1,4]benzothiazepine-3-carboxamide;ethane.

Molecular Properties

Compound NameN-butyl-N-methyl-6-[2-(methylamino)phenyl]benzo[b][1,4]benzothiazepine-3-carboxamide;ethane
PubChem CID145482695
Molecular FormulaC28H33N3OS
Molecular Weight459.66 g/mol
Exact Mass459.23
IUPAC NameN-butyl-N-methyl-6-[2-(methylamino)phenyl]benzo[b][1,4]benzothiazepine-3-carboxamide;ethane
SMILESCC.CCCCN(C)C(=O)c1ccc2c(c1)N=C(c1ccccc1NC)c1ccccc1S2
InChIInChI=1S/C26H27N3OS.C2H6/c1-4-5-16-29(3)26(30)18-14-15-24-22(17-18)28-25(19-10-6-8-12-21(19)27-2)20-11-7-9-13-23(20)31-24;1-2/h6-15,17,27H,4-5,16H2,1-3H3;1-2H3
InChIKeyROEPLIYWHUFCKH-UHFFFAOYSA-N
XLogP7.26
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.66
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-butyl-N-methyl-6-[2-(methylamino)phenyl]benzo[b][1,4]benzothiazepine-3-carboxamide;ethane with MolForge

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Related Compounds

N-butyl-6-(2-chlorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872283
6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872124
N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872203
N-methyl-2-(methylamino)-N-pentylbenzamide
CID 61375902
N-butyl-9-chloro-6-(4-chloro-2-methylphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482633
N-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434718
6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871975
methyl 2-[[5-[butyl(methyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109161569
N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885161
6-(3-methylthiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641813
6-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42640907
N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872173

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-6-[2-(methylamino)phenyl]benzo[b][1,4]benzothiazepine-3-carboxamide;ethane?
The IUPAC name of N-butyl-N-methyl-6-[2-(methylamino)phenyl]benzo[b][1,4]benzothiazepine-3-carboxamide;ethane (CID 145482695) is N-butyl-N-methyl-6-[2-(methylamino)phenyl]benzo[b][1,4]benzothiazepine-3-carboxamide;ethane.
What is the SMILES notation for N-butyl-N-methyl-6-[2-(methylamino)phenyl]benzo[b][1,4]benzothiazepine-3-carboxamide;ethane?
The canonical SMILES for N-butyl-N-methyl-6-[2-(methylamino)phenyl]benzo[b][1,4]benzothiazepine-3-carboxamide;ethane is CC.CCCCN(C)C(=O)c1ccc2c(c1)N=C(c1ccccc1NC)c1ccccc1S2.
What is the InChIKey of N-butyl-N-methyl-6-[2-(methylamino)phenyl]benzo[b][1,4]benzothiazepine-3-carboxamide;ethane?
The InChIKey is ROEPLIYWHUFCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3OS.C2H6/c1-4-5-16-29(3)26(30)18-14-15-24-22(17-18)28-25(19-10-6-8-12-21(19)27-2)20-11-7-9-13-23(20)31-24;1-2/h6-15,17,27H,4-5,16H2,1-3H3;1-2H3.
What are the key properties of N-butyl-N-methyl-6-[2-(methylamino)phenyl]benzo[b][1,4]benzothiazepine-3-carboxamide;ethane?
N-butyl-N-methyl-6-[2-(methylamino)phenyl]benzo[b][1,4]benzothiazepine-3-carboxamide;ethane has a molecular weight of 459.66 g/mol, XLogP of 7.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-6-[2-(methylamino)phenyl]benzo[b][1,4]benzothiazepine-3-carboxamide;ethane is sourced from PubChem (CID 145482695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).