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

C22H17BrClN3OS — CID 43986482

IUPAC5-bromo-2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCCc1ccc2nc(N(Cc3ccccn3)C(=O)c3cc(Br)ccc3Cl)sc2c1
InChIInChI=1S/C22H17BrClN3OS/c1-2-14-6-9-19-20(11-14)29-22(26-19)27(13-16-5-3-4-10-25-16)21(28)17-12-15(23)7-8-18(17)24/h3-12H,2,13H2,1H3
InChIKeyMAZRDWBOXPROCB-UHFFFAOYSA-N
MW486.82 g/mol
LogP6.52
Rot. Bonds5

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

5-bromo-2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43986482) has the molecular formula C22H17BrClN3OS and a molecular weight of 486.82 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
PubChem CID43986482
Molecular FormulaC22H17BrClN3OS
Molecular Weight486.82 g/mol
Exact Mass485.00
IUPAC Name5-bromo-2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCCc1ccc2nc(N(Cc3ccccn3)C(=O)c3cc(Br)ccc3Cl)sc2c1
InChIInChI=1S/C22H17BrClN3OS/c1-2-14-6-9-19-20(11-14)29-22(26-19)27(13-16-5-3-4-10-25-16)21(28)17-12-15(23)7-8-18(17)24/h3-12H,2,13H2,1H3
InChIKeyMAZRDWBOXPROCB-UHFFFAOYSA-N
XLogP6.52
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.82
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986481
4-bromo-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055745
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 40697581
2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055700
5-bromo-2-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986492
5-bromo-2-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986495
N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 43987002
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
CID 43987870
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-methyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide
CID 16879600
N-(1,3-benzothiazol-2-yl)-2,5-dichloro-N-(pyridin-2-ylmethyl)benzamide
CID 41004764
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 5-bromo-2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43986482) is 5-bromo-2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CCc1ccc2nc(N(Cc3ccccn3)C(=O)c3cc(Br)ccc3Cl)sc2c1.
What is the InChIKey of 5-bromo-2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is MAZRDWBOXPROCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClN3OS/c1-2-14-6-9-19-20(11-14)29-22(26-19)27(13-16-5-3-4-10-25-16)21(28)17-12-15(23)7-8-18(17)24/h3-12H,2,13H2,1H3.
What are the key properties of 5-bromo-2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
5-bromo-2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 486.82 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43986482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).