2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C22H18BrN3OS — CID 41117542

IUPAC2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1cc2nc(N(Cc3ccccn3)C(=O)c3ccccc3Br)sc2cc1C
InChIInChI=1S/C22H18BrN3OS/c1-14-11-19-20(12-15(14)2)28-22(25-19)26(13-16-7-5-6-10-24-16)21(27)17-8-3-4-9-18(17)23/h3-12H,13H2,1-2H3
InChIKeyUYNZQLOPDVJAJE-UHFFFAOYSA-N
MW452.38 g/mol
LogP5.92
Rot. Bonds4

About 2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41117542) has the molecular formula C22H18BrN3OS and a molecular weight of 452.38 g/mol. Its IUPAC name is 2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41117542
Molecular FormulaC22H18BrN3OS
Molecular Weight452.38 g/mol
Exact Mass451.04
IUPAC Name2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1cc2nc(N(Cc3ccccn3)C(=O)c3ccccc3Br)sc2cc1C
InChIInChI=1S/C22H18BrN3OS/c1-14-11-19-20(12-15(14)2)28-22(25-19)26(13-16-7-5-6-10-24-16)21(27)17-8-3-4-9-18(17)23/h3-12H,13H2,1-2H3
InChIKeyUYNZQLOPDVJAJE-UHFFFAOYSA-N
XLogP5.92
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056190
4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40699793
2-bromo-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056313
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
CID 40519463
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)chromene-3-carboxamide
CID 41117568
2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41117465
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 40519458
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 40519464
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclohexanecarboxamide
CID 18582243
N-(1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 40512387
5-bromo-2-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986481
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519225

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 41117542) is 2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is Cc1cc2nc(N(Cc3ccccn3)C(=O)c3ccccc3Br)sc2cc1C.
What is the InChIKey of 2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is UYNZQLOPDVJAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3OS/c1-14-11-19-20(12-15(14)2)28-22(25-19)26(13-16-7-5-6-10-24-16)21(27)17-8-3-4-9-18(17)23/h3-12H,13H2,1-2H3.
What are the key properties of 2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 452.38 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41117542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).