N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide

C22H15ClF3N3O2S — CID 43986039

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(Cl)c2sc(N(Cc3ccccn3)C(=O)c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C22H15ClF3N3O2S/c1-31-17-10-9-16(23)19-18(17)28-21(32-19)29(12-15-4-2-3-11-27-15)20(30)13-5-7-14(8-6-13)22(24,25)26/h2-11H,12H2,1H3
InChIKeyUCWDQENNTZQVPB-UHFFFAOYSA-N
MW477.90 g/mol
LogP6.22
Rot. Bonds5

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide (PubChem CID 43986039) has the molecular formula C22H15ClF3N3O2S and a molecular weight of 477.90 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
PubChem CID43986039
Molecular FormulaC22H15ClF3N3O2S
Molecular Weight477.90 g/mol
Exact Mass477.05
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(Cl)c2sc(N(Cc3ccccn3)C(=O)c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C22H15ClF3N3O2S/c1-31-17-10-9-16(23)19-18(17)28-21(32-19)29(12-15-4-2-3-11-27-15)20(30)13-5-7-14(8-6-13)22(24,25)26/h2-11H,12H2,1H3
InChIKeyUCWDQENNTZQVPB-UHFFFAOYSA-N
XLogP6.22
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.90
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056536
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-ethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41056409
methyl 4-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate
CID 41056528
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 43986040
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 40699777
2-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987427
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 43986025
4-(diethylsulfamoyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988146
3,4-difluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986008
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide
CID 43988352
2-(benzotriazol-1-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987607
3-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519412

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide (CID 43986039) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide is COc1ccc(Cl)c2sc(N(Cc3ccccn3)C(=O)c3ccc(C(F)(F)F)cc3)nc12.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide?
The InChIKey is UCWDQENNTZQVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O2S/c1-31-17-10-9-16(23)19-18(17)28-21(32-19)29(12-15-4-2-3-11-27-15)20(30)13-5-7-14(8-6-13)22(24,25)26/h2-11H,12H2,1H3.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide has a molecular weight of 477.90 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 43986039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).