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

C21H16BrN3OS — CID 40983299

IUPAC4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(Br)cc3)nc12
InChIInChI=1S/C21H16BrN3OS/c1-14-4-2-6-18-19(14)24-21(27-18)25(13-15-5-3-11-23-12-15)20(26)16-7-9-17(22)10-8-16/h2-12H,13H2,1H3
InChIKeyJZIFMUUWIRTBHK-UHFFFAOYSA-N
MW438.35 g/mol
LogP5.61
Rot. Bonds4

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

4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40983299) has the molecular formula C21H16BrN3OS and a molecular weight of 438.35 g/mol. Its IUPAC name is 4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID40983299
Molecular FormulaC21H16BrN3OS
Molecular Weight438.35 g/mol
Exact Mass437.02
IUPAC Name4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(Br)cc3)nc12
InChIInChI=1S/C21H16BrN3OS/c1-14-4-2-6-18-19(14)24-21(27-18)25(13-15-5-3-11-23-12-15)20(26)16-7-9-17(22)10-8-16/h2-12H,13H2,1H3
InChIKeyJZIFMUUWIRTBHK-UHFFFAOYSA-N
XLogP5.61
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.35
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995785
5-bromo-2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966965
3,4-dimethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40508208
N-(4-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-3-ylmethyl)benzamide
CID 40983351
4-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43965761
4-bromo-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995938
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 40508327
2-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 43967418
N-(4-methyl-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 18572522
N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41318827
4-tert-butyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995908
N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dimethyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966923

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 40983299) is 4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is Cc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(Br)cc3)nc12.
What is the InChIKey of 4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is JZIFMUUWIRTBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3OS/c1-14-4-2-6-18-19(14)24-21(27-18)25(13-15-5-3-11-23-12-15)20(26)16-7-9-17(22)10-8-16/h2-12H,13H2,1H3.
What are the key properties of 4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 438.35 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40983299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).