6-pyridin-2-yl-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C26H20N4OS — CID 58872356

IUPAC6-pyridin-2-yl-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCc1cccnc1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2
InChIInChI=1S/C26H20N4OS/c31-26(29-15-12-18-6-5-13-27-17-18)19-10-11-24-22(16-19)30-25(21-8-3-4-14-28-21)20-7-1-2-9-23(20)32-24/h1-11,13-14,16-17H,12,15H2,(H,29,31)
InChIKeyQXHBAFOHHOFSGA-UHFFFAOYSA-N
MW436.54 g/mol
LogP5.08
Rot. Bonds5

About 6-pyridin-2-yl-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

6-pyridin-2-yl-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58872356) has the molecular formula C26H20N4OS and a molecular weight of 436.54 g/mol. Its IUPAC name is 6-pyridin-2-yl-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-pyridin-2-yl-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58872356
Molecular FormulaC26H20N4OS
Molecular Weight436.54 g/mol
Exact Mass436.14
IUPAC Name6-pyridin-2-yl-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCc1cccnc1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2
InChIInChI=1S/C26H20N4OS/c31-26(29-15-12-18-6-5-13-27-17-18)19-10-11-24-22(16-19)30-25(21-8-3-4-14-28-21)20-7-1-2-9-23(20)32-24/h1-11,13-14,16-17H,12,15H2,(H,29,31)
InChIKeyQXHBAFOHHOFSGA-UHFFFAOYSA-N
XLogP5.08
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.54
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2-chlorophenyl)-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872135
N-cyclopentyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane
CID 145482621
N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872203
6-(4-chlorophenyl)-N-(2-pyridin-4-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(2-fluorophenyl)-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(2-fluorophenyl)-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-fluorophenyl)-N-(2-pyridin-4-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-methylthiophen-2-yl)-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 158483476
N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641472
N-(2-ethoxyethyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482640
3-(aminomethyl)-N-(2-pyridin-3-ylethyl)benzamide
CID 60895534
N-(2-pyridin-3-ylethyl)-1,3-benzothiazole-6-carboxamide
CID 31398756
2-(aminomethyl)-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide
CID 112530316
6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872124
3-oxo-N-(2-pyridin-3-ylethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 36866253
6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872329

Frequently Asked Questions

What is the IUPAC name of 6-pyridin-2-yl-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-pyridin-2-yl-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 58872356) is 6-pyridin-2-yl-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-pyridin-2-yl-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-pyridin-2-yl-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCc1cccnc1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.
What is the InChIKey of 6-pyridin-2-yl-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is QXHBAFOHHOFSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4OS/c31-26(29-15-12-18-6-5-13-27-17-18)19-10-11-24-22(16-19)30-25(21-8-3-4-14-28-21)20-7-1-2-9-23(20)32-24/h1-11,13-14,16-17H,12,15H2,(H,29,31).
What are the key properties of 6-pyridin-2-yl-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
6-pyridin-2-yl-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 436.54 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyridin-2-yl-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58872356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).