N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide

C22H12BrF6N3OS — CID 43967045

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C22H12BrF6N3OS/c23-16-3-4-17-18(9-16)34-20(31-17)32(11-12-2-1-5-30-10-12)19(33)13-6-14(21(24,25)26)8-15(7-13)22(27,28)29/h1-10H,11H2
InChIKeyVMILXCHNDRNNLW-UHFFFAOYSA-N
MW560.32 g/mol
LogP7.34
Rot. Bonds4

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide (PubChem CID 43967045) has the molecular formula C22H12BrF6N3OS and a molecular weight of 560.32 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
PubChem CID43967045
Molecular FormulaC22H12BrF6N3OS
Molecular Weight560.32 g/mol
Exact Mass558.98
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C22H12BrF6N3OS/c23-16-3-4-17-18(9-16)34-20(31-17)32(11-12-2-1-5-30-10-12)19(33)13-6-14(21(24,25)26)8-15(7-13)22(27,28)29/h1-10H,11H2
InChIKeyVMILXCHNDRNNLW-UHFFFAOYSA-N
XLogP7.34
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.32
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983052
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 40983232
N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 43965973
N-(6-bromo-1,3-benzothiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)imidazole-2-carboxamide
CID 43967721
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide
CID 43965962
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 43967725
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 43986023
N-(6-bromo-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)naphthalene-2-carboxamide
CID 40983231
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
CID 43967052
N-(6-bromo-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide
CID 16821576
3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40508102
2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41108529

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide (CID 43967045) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is VMILXCHNDRNNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrF6N3OS/c23-16-3-4-17-18(9-16)34-20(31-17)32(11-12-2-1-5-30-10-12)19(33)13-6-14(21(24,25)26)8-15(7-13)22(27,28)29/h1-10H,11H2.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 560.32 g/mol, XLogP of 7.34, 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-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 43967045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).