2-bromo-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C22H18BrN3OS — CID 41056313

IUPAC2-bromo-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccccc3Br)nc12
InChIInChI=1S/C22H18BrN3OS/c1-14-10-11-15(2)20-19(14)25-22(28-20)26(13-16-7-5-6-12-24-16)21(27)17-8-3-4-9-18(17)23/h3-12H,13H2,1-2H3
InChIKeyLEFGTRWMRAHMBX-UHFFFAOYSA-N
MW452.38 g/mol
LogP5.92
Rot. Bonds4

About 2-bromo-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

2-bromo-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41056313) has the molecular formula C22H18BrN3OS and a molecular weight of 452.38 g/mol. Its IUPAC name is 2-bromo-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41056313
Molecular FormulaC22H18BrN3OS
Molecular Weight452.38 g/mol
Exact Mass451.04
IUPAC Name2-bromo-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccccc3Br)nc12
InChIInChI=1S/C22H18BrN3OS/c1-14-10-11-15(2)20-19(14)25-22(28-20)26(13-16-7-5-6-12-24-16)21(27)17-8-3-4-9-18(17)23/h3-12H,13H2,1-2H3
InChIKeyLEFGTRWMRAHMBX-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
2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41117542
2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41117465
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 40519391
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide
CID 41180076
5-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 40699773
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
CID 16952559
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-(pyridin-2-ylmethyl)acetamide
CID 41056354
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 18577407
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 41056321
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide
CID 40519389
3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 41056330

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 2-bromo-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 41056313) is 2-bromo-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 2-bromo-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 2-bromo-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is Cc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccccc3Br)nc12.
What is the InChIKey of 2-bromo-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is LEFGTRWMRAHMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3OS/c1-14-10-11-15(2)20-19(14)25-22(28-20)26(13-16-7-5-6-12-24-16)21(27)17-8-3-4-9-18(17)23/h3-12H,13H2,1-2H3.
What are the key properties of 2-bromo-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
2-bromo-N-(4,7-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-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41056313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).