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

C22H17BrClN3OS — CID 43986495

IUPAC5-bromo-2-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1cc(C)c2sc(N(Cc3ccccn3)C(=O)c3cc(Br)ccc3Cl)nc2c1
InChIInChI=1S/C22H17BrClN3OS/c1-13-9-14(2)20-19(10-13)26-22(29-20)27(12-16-5-3-4-8-25-16)21(28)17-11-15(23)6-7-18(17)24/h3-11H,12H2,1-2H3
InChIKeyLJXFCAXMTAFTLO-UHFFFAOYSA-N
MW486.82 g/mol
LogP6.57
Rot. Bonds4

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

5-bromo-2-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43986495) has the molecular formula C22H17BrClN3OS and a molecular weight of 486.82 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
PubChem CID43986495
Molecular FormulaC22H17BrClN3OS
Molecular Weight486.82 g/mol
Exact Mass485.00
IUPAC Name5-bromo-2-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1cc(C)c2sc(N(Cc3ccccn3)C(=O)c3cc(Br)ccc3Cl)nc2c1
InChIInChI=1S/C22H17BrClN3OS/c1-13-9-14(2)20-19(10-13)26-22(29-20)27(12-16-5-3-4-8-25-16)21(28)17-11-15(23)6-7-18(17)24/h3-11H,12H2,1-2H3
InChIKeyLJXFCAXMTAFTLO-UHFFFAOYSA-N
XLogP6.57
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.82
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056190
5-bromo-2-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986481
3,5-dichloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987391
5-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-2-ylmethyl)benzamide
CID 43986521
5-bromo-2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986482
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-2-ylmethyl)chromene-3-carboxamide
CID 41056222
4-tert-butyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056227
5-bromo-2-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986492
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1-methyl-N-(pyridin-2-ylmethyl)imidazole-2-carboxamide
CID 43987386
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41056194
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41056200
2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055700

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 5-bromo-2-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43986495) is 5-bromo-2-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is Cc1cc(C)c2sc(N(Cc3ccccn3)C(=O)c3cc(Br)ccc3Cl)nc2c1.
What is the InChIKey of 5-bromo-2-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is LJXFCAXMTAFTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClN3OS/c1-13-9-14(2)20-19(10-13)26-22(29-20)27(12-16-5-3-4-8-25-16)21(28)17-11-15(23)6-7-18(17)24/h3-11H,12H2,1-2H3.
What are the key properties of 5-bromo-2-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
5-bromo-2-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 486.82 g/mol, XLogP of 6.57, 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-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43986495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).