6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C26H18BrN3OS — CID 58872329

IUPAC6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1ccncc1)c1ccc2c(c1)N=C(c1ccc(Br)cc1)c1ccccc1S2
InChIInChI=1S/C26H18BrN3OS/c27-20-8-5-18(6-9-20)25-21-3-1-2-4-23(21)32-24-10-7-19(15-22(24)30-25)26(31)29-16-17-11-13-28-14-12-17/h1-15H,16H2,(H,29,31)
InChIKeyZPIICRWEWXQPDF-UHFFFAOYSA-N
MW500.42 g/mol
LogP6.41
Rot. Bonds4

About 6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58872329) has the molecular formula C26H18BrN3OS and a molecular weight of 500.42 g/mol. Its IUPAC name is 6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58872329
Molecular FormulaC26H18BrN3OS
Molecular Weight500.42 g/mol
Exact Mass499.04
IUPAC Name6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1ccncc1)c1ccc2c(c1)N=C(c1ccc(Br)cc1)c1ccccc1S2
InChIInChI=1S/C26H18BrN3OS/c27-20-8-5-18(6-9-20)25-21-3-1-2-4-23(21)32-24-10-7-19(15-22(24)30-25)26(31)29-16-17-11-13-28-14-12-17/h1-15H,16H2,(H,29,31)
InChIKeyZPIICRWEWXQPDF-UHFFFAOYSA-N
XLogP6.41
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.42
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-bromophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide
CID 58872247
N-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482698
N-methoxy-6-(4-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-methoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817599
ethyl 4-[3-(methoxycarbamoyl)benzo[b][1,4]benzothiazepin-6-yl]benzoate;ethyl 4-[3-[(4-sulfamoylphenyl)methylcarbamoyl]benzo[b][1,4]benzothiazepin-6-yl]benzoate
CID 145482856
6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817633
6-(4-chloro-3-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42640906
N'-benzoyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 160654439
6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871975
N-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872145
6-(3-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42642265
6-(2-chlorophenyl)-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872135
N'-benzoyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 159021963

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 58872329) is 6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1ccncc1)c1ccc2c(c1)N=C(c1ccc(Br)cc1)c1ccccc1S2.
What is the InChIKey of 6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is ZPIICRWEWXQPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrN3OS/c27-20-8-5-18(6-9-20)25-21-3-1-2-4-23(21)32-24-10-7-19(15-22(24)30-25)26(31)29-16-17-11-13-28-14-12-17/h1-15H,16H2,(H,29,31).
What are the key properties of 6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 500.42 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58872329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).