4-bromo-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C22H18BrN3OS — CID 41055745

IUPAC4-bromo-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCCc1ccc2nc(N(Cc3ccccn3)C(=O)c3ccc(Br)cc3)sc2c1
InChIInChI=1S/C22H18BrN3OS/c1-2-15-6-11-19-20(13-15)28-22(25-19)26(14-18-5-3-4-12-24-18)21(27)16-7-9-17(23)10-8-16/h3-13H,2,14H2,1H3
InChIKeyWRLVFEIPMXFDOC-UHFFFAOYSA-N
MW452.38 g/mol
LogP5.86
Rot. Bonds5

About 4-bromo-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

4-bromo-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41055745) has the molecular formula C22H18BrN3OS and a molecular weight of 452.38 g/mol. Its IUPAC name is 4-bromo-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41055745
Molecular FormulaC22H18BrN3OS
Molecular Weight452.38 g/mol
Exact Mass451.04
IUPAC Name4-bromo-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCCc1ccc2nc(N(Cc3ccccn3)C(=O)c3ccc(Br)cc3)sc2c1
InChIInChI=1S/C22H18BrN3OS/c1-2-15-6-11-19-20(13-15)28-22(25-19)26(14-18-5-3-4-12-24-18)21(27)16-7-9-17(23)10-8-16/h3-13H,2,14H2,1H3
InChIKeyWRLVFEIPMXFDOC-UHFFFAOYSA-N
XLogP5.86
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986482
N-(1,3-benzothiazol-2-yl)-4-bromo-N-(pyridin-2-ylmethyl)benzamide
CID 41004756
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519225
N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 43987002
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
CID 41056101
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 43986023
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 40697581
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-methyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide
CID 16879600
4-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519228
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 43986794
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-(pyridin-2-ylmethyl)acetamide
CID 41055786
4-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41047133

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-bromo-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 41055745) is 4-bromo-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-bromo-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-bromo-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CCc1ccc2nc(N(Cc3ccccn3)C(=O)c3ccc(Br)cc3)sc2c1.
What is the InChIKey of 4-bromo-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is WRLVFEIPMXFDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3OS/c1-2-15-6-11-19-20(13-15)28-22(25-19)26(14-18-5-3-4-12-24-18)21(27)16-7-9-17(23)10-8-16/h3-13H,2,14H2,1H3.
What are the key properties of 4-bromo-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
4-bromo-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 452.38 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41055745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).