4-bromo-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C22H18BrN3OS — CID 40995938

IUPAC4-bromo-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(Br)cc3)nc2c1
InChIInChI=1S/C22H18BrN3OS/c1-14-10-15(2)20-19(11-14)25-22(28-20)26(13-16-4-3-9-24-12-16)21(27)17-5-7-18(23)8-6-17/h3-12H,13H2,1-2H3
InChIKeyISQPZSQDJHMALR-UHFFFAOYSA-N
MW452.38 g/mol
LogP5.92
Rot. Bonds4

About 4-bromo-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-bromo-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40995938) has the molecular formula C22H18BrN3OS and a molecular weight of 452.38 g/mol. Its IUPAC name is 4-bromo-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID40995938
Molecular FormulaC22H18BrN3OS
Molecular Weight452.38 g/mol
Exact Mass451.04
IUPAC Name4-bromo-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(Br)cc3)nc2c1
InChIInChI=1S/C22H18BrN3OS/c1-14-10-15(2)20-19(11-14)25-22(28-20)26(13-16-4-3-9-24-12-16)21(27)17-5-7-18(23)8-6-17/h3-12H,13H2,1-2H3
InChIKeyISQPZSQDJHMALR-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

4-acetyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 18572619
4-tert-butyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995985
methyl 4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate
CID 40995972
4-butoxy-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995947
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 18572617
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 40995950
5-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 40694381
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide
CID 40995992
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966354
4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983299
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide
CID 43967347
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 43966379

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-bromo-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 40995938) is 4-bromo-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-bromo-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-bromo-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is Cc1cc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(Br)cc3)nc2c1.
What is the InChIKey of 4-bromo-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is ISQPZSQDJHMALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3OS/c1-14-10-15(2)20-19(11-14)25-22(28-20)26(13-16-4-3-9-24-12-16)21(27)17-5-7-18(23)8-6-17/h3-12H,13H2,1-2H3.
What are the key properties of 4-bromo-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
4-bromo-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-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 4-bromo-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40995938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).