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

C21H15BrClN3OS — CID 43966965

IUPAC5-bromo-2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cccc2sc(N(Cc3cccnc3)C(=O)c3cc(Br)ccc3Cl)nc12
InChIInChI=1S/C21H15BrClN3OS/c1-13-4-2-6-18-19(13)25-21(28-18)26(12-14-5-3-9-24-11-14)20(27)16-10-15(22)7-8-17(16)23/h2-11H,12H2,1H3
InChIKeyNXUBSYHNBLOQAU-UHFFFAOYSA-N
MW472.80 g/mol
LogP6.26
Rot. Bonds4

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

5-bromo-2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966965) has the molecular formula C21H15BrClN3OS and a molecular weight of 472.80 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID43966965
Molecular FormulaC21H15BrClN3OS
Molecular Weight472.80 g/mol
Exact Mass470.98
IUPAC Name5-bromo-2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cccc2sc(N(Cc3cccnc3)C(=O)c3cc(Br)ccc3Cl)nc12
InChIInChI=1S/C21H15BrClN3OS/c1-13-4-2-6-18-19(13)25-21(28-18)26(12-14-5-3-9-24-11-14)20(27)16-10-15(22)7-8-17(16)23/h2-11H,12H2,1H3
InChIKeyNXUBSYHNBLOQAU-UHFFFAOYSA-N
XLogP6.26
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.80
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983299
2,5-dichloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983555
N-(4-methyl-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 18572522
2,4-dichloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983545
N-(4-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-3-ylmethyl)benzamide
CID 40983351
2-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41117720
3,4-dimethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40508208
2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995860
4-bromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995785
N-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzamide
CID 18572551
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-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41318827

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 5-bromo-2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43966965) is 5-bromo-2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is Cc1cccc2sc(N(Cc3cccnc3)C(=O)c3cc(Br)ccc3Cl)nc12.
What is the InChIKey of 5-bromo-2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is NXUBSYHNBLOQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClN3OS/c1-13-4-2-6-18-19(13)25-21(28-18)26(12-14-5-3-9-24-11-14)20(27)16-10-15(22)7-8-17(16)23/h2-11H,12H2,1H3.
What are the key properties of 5-bromo-2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
5-bromo-2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 472.80 g/mol, XLogP of 6.26, 4 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-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).