N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide

C22H15ClF3N3OS — CID 43986040

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
SMILESCc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C22H15ClF3N3OS/c1-13-10-16(23)11-18-19(13)28-21(31-18)29(12-17-4-2-3-9-27-17)20(30)14-5-7-15(8-6-14)22(24,25)26/h2-11H,12H2,1H3
InChIKeyXQATUQMSITYGPC-UHFFFAOYSA-N
MW461.90 g/mol
LogP6.52
Rot. Bonds4

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide (PubChem CID 43986040) has the molecular formula C22H15ClF3N3OS and a molecular weight of 461.90 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
PubChem CID43986040
Molecular FormulaC22H15ClF3N3OS
Molecular Weight461.90 g/mol
Exact Mass461.06
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
SMILESCc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C22H15ClF3N3OS/c1-13-10-16(23)11-18-19(13)28-21(31-18)29(12-17-4-2-3-9-27-17)20(30)14-5-7-15(8-6-14)22(24,25)26/h2-11H,12H2,1H3
InChIKeyXQATUQMSITYGPC-UHFFFAOYSA-N
XLogP6.52
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.90
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41319323
3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988430
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 41319411
3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41319329
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41319321
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41319337
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
CID 43988376
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 41319404
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 43986025
3-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41319363
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 43986039
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 43986816

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide (CID 43986040) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide is Cc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)c3ccc(C(F)(F)F)cc3)nc12.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide?
The InChIKey is XQATUQMSITYGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3OS/c1-13-10-16(23)11-18-19(13)28-21(31-18)29(12-17-4-2-3-9-27-17)20(30)14-5-7-15(8-6-14)22(24,25)26/h2-11H,12H2,1H3.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide has a molecular weight of 461.90 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 43986040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).