N-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-4-(pyridazin-4-ylamino)benzamide

C20H12F4N6OS — CID 11561665

IUPACN-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-4-(pyridazin-4-ylamino)benzamide
SMILESO=C(Nc1nsc(-c2ccc(F)c(C(F)(F)F)c2)n1)c1ccc(Nc2ccnnc2)cc1
InChIInChI=1S/C20H12F4N6OS/c21-16-6-3-12(9-15(16)20(22,23)24)18-29-19(30-32-18)28-17(31)11-1-4-13(5-2-11)27-14-7-8-25-26-10-14/h1-10H,(H,25,27)(H,28,30,31)
InChIKeyLLKVRRSEPYNDFT-UHFFFAOYSA-N
MW460.42 g/mol
LogP5.15
Rot. Bonds5

About N-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-4-(pyridazin-4-ylamino)benzamide

N-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-4-(pyridazin-4-ylamino)benzamide (PubChem CID 11561665) has the molecular formula C20H12F4N6OS and a molecular weight of 460.42 g/mol. Its IUPAC name is N-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-4-(pyridazin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-4-(pyridazin-4-ylamino)benzamide
PubChem CID11561665
Molecular FormulaC20H12F4N6OS
Molecular Weight460.42 g/mol
Exact Mass460.07
IUPAC NameN-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-4-(pyridazin-4-ylamino)benzamide
SMILESO=C(Nc1nsc(-c2ccc(F)c(C(F)(F)F)c2)n1)c1ccc(Nc2ccnnc2)cc1
InChIInChI=1S/C20H12F4N6OS/c21-16-6-3-12(9-15(16)20(22,23)24)18-29-19(30-32-18)28-17(31)11-1-4-13(5-2-11)27-14-7-8-25-26-10-14/h1-10H,(H,25,27)(H,28,30,31)
InChIKeyLLKVRRSEPYNDFT-UHFFFAOYSA-N
XLogP5.15
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.42
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-tert-butyl-N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]benzamide
CID 2212627
4-fluoro-N-(1,2,4-triazin-3-yl)-3-(trifluoromethyl)benzamide
CID 114387361
4-fluoro-N-(5-phenyl-1,2,4-thiadiazol-3-yl)benzamide
CID 2241556
N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(6-methoxypyrimidin-4-yl)amino]benzamide
CID 69225909
N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide
CID 11684019
N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(2-propan-2-yloxy-4-pyridinyl)diazenyl]benzamide
CID 69226367
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[(4-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947603
4-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 118641910
4-fluoro-N-pyridazin-3-yl-3-(trifluoromethyl)benzamide
CID 115635769
N-pyridazin-4-yl-3-(trifluoromethyl)-1,2,4-thiadiazole-5-carboxamide
CID 53467350
N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
CID 11612301
N-[4-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 27443185

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-4-(pyridazin-4-ylamino)benzamide?
The IUPAC name of N-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-4-(pyridazin-4-ylamino)benzamide (CID 11561665) is N-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-4-(pyridazin-4-ylamino)benzamide.
What is the SMILES notation for N-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-4-(pyridazin-4-ylamino)benzamide?
The canonical SMILES for N-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-4-(pyridazin-4-ylamino)benzamide is O=C(Nc1nsc(-c2ccc(F)c(C(F)(F)F)c2)n1)c1ccc(Nc2ccnnc2)cc1.
What is the InChIKey of N-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-4-(pyridazin-4-ylamino)benzamide?
The InChIKey is LLKVRRSEPYNDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N6OS/c21-16-6-3-12(9-15(16)20(22,23)24)18-29-19(30-32-18)28-17(31)11-1-4-13(5-2-11)27-14-7-8-25-26-10-14/h1-10H,(H,25,27)(H,28,30,31).
What are the key properties of N-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-4-(pyridazin-4-ylamino)benzamide?
N-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-4-(pyridazin-4-ylamino)benzamide has a molecular weight of 460.42 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-4-(pyridazin-4-ylamino)benzamide is sourced from PubChem (CID 11561665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).