N-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide

C22H18ClN3OS — CID 70997547

IUPACN-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCNc1ccccc1)c1ccc2c(c1)N=C(Cl)c1ccccc1S2
InChIInChI=1S/C22H18ClN3OS/c23-21-17-8-4-5-9-19(17)28-20-11-10-15(14-18(20)26-21)22(27)25-13-12-24-16-6-2-1-3-7-16/h1-11,14,24H,12-13H2,(H,25,27)
InChIKeyKCSSYDUZMMCWPH-UHFFFAOYSA-N
MW407.93 g/mol
LogP5.31
Rot. Bonds5

About N-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide

N-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 70997547) has the molecular formula C22H18ClN3OS and a molecular weight of 407.93 g/mol. Its IUPAC name is N-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID70997547
Molecular FormulaC22H18ClN3OS
Molecular Weight407.93 g/mol
Exact Mass407.09
IUPAC NameN-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCNc1ccccc1)c1ccc2c(c1)N=C(Cl)c1ccccc1S2
InChIInChI=1S/C22H18ClN3OS/c23-21-17-8-4-5-9-19(17)28-20-11-10-15(14-18(20)26-21)22(27)25-13-12-24-16-6-2-1-3-7-16/h1-11,14,24H,12-13H2,(H,25,27)
InChIKeyKCSSYDUZMMCWPH-UHFFFAOYSA-N
XLogP5.31
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.93
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641355
N-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872145
N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990526
N-(3,3-difluorobutyl)-6-(2-fluoro-4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817410
N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990541
6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872124
6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871975
N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641472
6-chloro-10-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride
CID 87771231
6-(2-chlorophenyl)-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872135
N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872203
6-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42640907

Frequently Asked Questions

What is the IUPAC name of N-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 70997547) is N-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCNc1ccccc1)c1ccc2c(c1)N=C(Cl)c1ccccc1S2.
What is the InChIKey of N-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is KCSSYDUZMMCWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3OS/c23-21-17-8-4-5-9-19(17)28-20-11-10-15(14-18(20)26-21)22(27)25-13-12-24-16-6-2-1-3-7-16/h1-11,14,24H,12-13H2,(H,25,27).
What are the key properties of N-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 407.93 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 70997547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).