N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;2-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid

C32H28BBrF6N8O4S2 — CID 159946114

IUPACN-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;2-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
SMILESCc1ccccc1C(=O)Nc1ncc(-c2cc(C(F)(F)F)nn2C)s1.Cc1ccccc1C(=O)Nc1ncc(Br)s1.Cn1nc(C(F)(F)F)cc1B(O)O
InChIInChI=1S/C16H13F3N4OS.C11H9BrN2OS.C5H6BF3N2O2/c1-9-5-3-4-6-10(9)14(24)21-15-20-8-12(25-15)11-7-13(16(17,18)19)22-23(11)2;1-7-4-2-3-5-8(7)10(15)14-11-13-6-9(12)16-11;1-11-4(6(12)13)2-3(10-11)5(7,8)9/h3-8H,1-2H3,(H,20,21,24);2-6H,1H3,(H,13,14,15);2,12-13H,1H3
InChIKeyOBMWENUOVRCMHT-UHFFFAOYSA-N
MW857.47 g/mol
LogP6.71
Rot. Bonds6

About N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;2-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid

N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;2-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid (PubChem CID 159946114) has the molecular formula C32H28BBrF6N8O4S2 and a molecular weight of 857.47 g/mol. Its IUPAC name is N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;2-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid.

Molecular Properties

Compound NameN-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;2-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
PubChem CID159946114
Molecular FormulaC32H28BBrF6N8O4S2
Molecular Weight857.47 g/mol
Exact Mass856.09
IUPAC NameN-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;2-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
SMILESCc1ccccc1C(=O)Nc1ncc(-c2cc(C(F)(F)F)nn2C)s1.Cc1ccccc1C(=O)Nc1ncc(Br)s1.Cn1nc(C(F)(F)F)cc1B(O)O
InChIInChI=1S/C16H13F3N4OS.C11H9BrN2OS.C5H6BF3N2O2/c1-9-5-3-4-6-10(9)14(24)21-15-20-8-12(25-15)11-7-13(16(17,18)19)22-23(11)2;1-7-4-2-3-5-8(7)10(15)14-11-13-6-9(12)16-11;1-11-4(6(12)13)2-3(10-11)5(7,8)9/h3-8H,1-2H3,(H,20,21,24);2-6H,1H3,(H,13,14,15);2,12-13H,1H3
InChIKeyOBMWENUOVRCMHT-UHFFFAOYSA-N
XLogP6.71
TPSA160.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.47
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2,6-difluorophenyl)-N-{5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl](1,3-thiazol-2-yl)}carboxamide
CID 56848090
2-fluoro-N-[5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-thiazol-2-yl]benzamide
CID 56848137
2-fluoro-N-[5-(1-methyl-3-phenylpyrazol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 56848250
2-fluoro-N-[5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]-1,3-thiazol-2-yl]benzamide
CID 56848298
2-methyl-N-[5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-thiazol-2-yl]benzamide
CID 88576608
2,6-difluoro-N-[5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]-1,3-thiazol-2-yl]benzamide
CID 56848297
N-[5-[2-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide
CID 56848141
2,6-difluoro-N-[5-(1-methyl-3-phenylpyrazol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 56848296
2-fluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide
CID 56848348
2,6-difluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide
CID 56848349
4-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide
CID 88576574
N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]-2,3,6-trifluorobenzamide
CID 118009653

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;2-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;2-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid (CID 159946114) is N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;2-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid.
What is the SMILES notation for N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;2-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The canonical SMILES for N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;2-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid is Cc1ccccc1C(=O)Nc1ncc(-c2cc(C(F)(F)F)nn2C)s1.Cc1ccccc1C(=O)Nc1ncc(Br)s1.Cn1nc(C(F)(F)F)cc1B(O)O.
What is the InChIKey of N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;2-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The InChIKey is OBMWENUOVRCMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4OS.C11H9BrN2OS.C5H6BF3N2O2/c1-9-5-3-4-6-10(9)14(24)21-15-20-8-12(25-15)11-7-13(16(17,18)19)22-23(11)2;1-7-4-2-3-5-8(7)10(15)14-11-13-6-9(12)16-11;1-11-4(6(12)13)2-3(10-11)5(7,8)9/h3-8H,1-2H3,(H,20,21,24);2-6H,1H3,(H,13,14,15);2,12-13H,1H3.
What are the key properties of N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;2-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;2-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid has a molecular weight of 857.47 g/mol, XLogP of 6.71, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;2-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid is sourced from PubChem (CID 159946114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).