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

C21H15BrClN3OS — CID 43986481

IUPAC5-bromo-2-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1ccc2nc(N(Cc3ccccn3)C(=O)c3cc(Br)ccc3Cl)sc2c1
InChIInChI=1S/C21H15BrClN3OS/c1-13-5-8-18-19(10-13)28-21(25-18)26(12-15-4-2-3-9-24-15)20(27)16-11-14(22)6-7-17(16)23/h2-11H,12H2,1H3
InChIKeyFVCIJVCMQGSYDT-UHFFFAOYSA-N
MW472.80 g/mol
LogP6.26
Rot. Bonds4

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

5-bromo-2-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43986481) has the molecular formula C21H15BrClN3OS and a molecular weight of 472.80 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
PubChem CID43986481
Molecular FormulaC21H15BrClN3OS
Molecular Weight472.80 g/mol
Exact Mass470.98
IUPAC Name5-bromo-2-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1ccc2nc(N(Cc3ccccn3)C(=O)c3cc(Br)ccc3Cl)sc2c1
InChIInChI=1S/C21H15BrClN3OS/c1-13-5-8-18-19(10-13)28-21(25-18)26(12-15-4-2-3-9-24-15)20(27)16-11-14(22)6-7-17(16)23/h2-11H,12H2,1H3
InChIKeyFVCIJVCMQGSYDT-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

5-bromo-2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986482
2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055700
5-bromo-2-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986495
5-bromo-2-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986492
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519225
4-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519228
N-(1,3-benzothiazol-2-yl)-2,5-dichloro-N-(pyridin-2-ylmethyl)benzamide
CID 41004764
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)quinoxaline-6-carboxamide
CID 43986983
N-(1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 40512387
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide
CID 41180061
N-(6-bromo-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
CID 16952550
4-bromo-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055745

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 5-bromo-2-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43986481) is 5-bromo-2-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is Cc1ccc2nc(N(Cc3ccccn3)C(=O)c3cc(Br)ccc3Cl)sc2c1.
What is the InChIKey of 5-bromo-2-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is FVCIJVCMQGSYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClN3OS/c1-13-5-8-18-19(10-13)28-21(25-18)26(12-15-4-2-3-9-24-15)20(27)16-11-14(22)6-7-17(16)23/h2-11H,12H2,1H3.
What are the key properties of 5-bromo-2-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
5-bromo-2-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-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-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43986481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).