N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide

C23H18F3N3O2S — CID 41055880

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3cccc(C(F)(F)F)c3)sc2c1
InChIInChI=1S/C23H18F3N3O2S/c1-2-31-18-9-10-19-20(13-18)32-22(28-19)29(14-17-8-3-4-11-27-17)21(30)15-6-5-7-16(12-15)23(24,25)26/h3-13H,2,14H2,1H3
InChIKeyRBCJBQYKYCWLQN-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.96
Rot. Bonds6

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

N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 41055880) has the molecular formula C23H18F3N3O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide
PubChem CID41055880
Molecular FormulaC23H18F3N3O2S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3cccc(C(F)(F)F)c3)sc2c1
InChIInChI=1S/C23H18F3N3O2S/c1-2-31-18-9-10-19-20(13-18)32-22(28-19)29(14-17-8-3-4-11-27-17)21(30)15-6-5-7-16(12-15)23(24,25)26/h3-13H,2,14H2,1H3
InChIKeyRBCJBQYKYCWLQN-UHFFFAOYSA-N
XLogP5.96
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-butoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055872
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 43987058
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 18582079
4-(dibutylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987937
2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide
CID 43987062
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
CID 41055844
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 40519458
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide
CID 43986303
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 41047186
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 43986023
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
CID 16952547
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-phenyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 43987065

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide (CID 41055880) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide is CCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3cccc(C(F)(F)F)c3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide?
The InChIKey is RBCJBQYKYCWLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2S/c1-2-31-18-9-10-19-20(13-18)32-22(28-19)29(14-17-8-3-4-11-27-17)21(30)15-6-5-7-16(12-15)23(24,25)26/h3-13H,2,14H2,1H3.
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 457.48 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 41055880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).