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

C21H13BrF3N3OS — CID 43986023

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
SMILESO=C(c1ccc(C(F)(F)F)cc1)N(Cc1ccccn1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C21H13BrF3N3OS/c22-15-8-9-17-18(11-15)30-20(27-17)28(12-16-3-1-2-10-26-16)19(29)13-4-6-14(7-5-13)21(23,24)25/h1-11H,12H2
InChIKeyHAORZAXXATXWHH-UHFFFAOYSA-N
MW492.32 g/mol
LogP6.32
Rot. Bonds4

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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide (PubChem CID 43986023) has the molecular formula C21H13BrF3N3OS and a molecular weight of 492.32 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
PubChem CID43986023
Molecular FormulaC21H13BrF3N3OS
Molecular Weight492.32 g/mol
Exact Mass490.99
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
SMILESO=C(c1ccc(C(F)(F)F)cc1)N(Cc1ccccn1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C21H13BrF3N3OS/c22-15-8-9-17-18(11-15)30-20(27-17)28(12-16-3-1-2-10-26-16)19(29)13-4-6-14(7-5-13)21(23,24)25/h1-11H,12H2
InChIKeyHAORZAXXATXWHH-UHFFFAOYSA-N
XLogP6.32
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.32
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
CID 41056101
N-(1,3-benzothiazol-2-yl)-4-bromo-N-(pyridin-2-ylmethyl)benzamide
CID 41004756
4-bromo-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055745
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide
CID 41056072
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519225
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide
CID 41055880
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-phenoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41056036
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 43986025
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 43986040
N-(6-bromo-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
CID 16952550
N-(6-fluoro-1,3-benzothiazol-2-yl)-3,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 43986434
4-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519228

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide (CID 43986023) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide is O=C(c1ccc(C(F)(F)F)cc1)N(Cc1ccccn1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide?
The InChIKey is HAORZAXXATXWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF3N3OS/c22-15-8-9-17-18(11-15)30-20(27-17)28(12-16-3-1-2-10-26-16)19(29)13-4-6-14(7-5-13)21(23,24)25/h1-11H,12H2.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide has a molecular weight of 492.32 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 43986023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).