N-(3,5-dimethylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxamide

C18H14F3N3O2S — CID 52944476

IUPACN-(3,5-dimethylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2nsc(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C18H14F3N3O2S/c1-10-7-11(2)9-13(8-10)22-16(25)15-23-17(27-24-15)12-3-5-14(6-4-12)26-18(19,20)21/h3-9H,1-2H3,(H,22,25)
InChIKeyVSNJWSYUSIWFGS-UHFFFAOYSA-N
MW393.39 g/mol
LogP4.97
Rot. Bonds4

About N-(3,5-dimethylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxamide

N-(3,5-dimethylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxamide (PubChem CID 52944476) has the molecular formula C18H14F3N3O2S and a molecular weight of 393.39 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxamide
PubChem CID52944476
Molecular FormulaC18H14F3N3O2S
Molecular Weight393.39 g/mol
Exact Mass393.08
IUPAC NameN-(3,5-dimethylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2nsc(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C18H14F3N3O2S/c1-10-7-11(2)9-13(8-10)22-16(25)15-23-17(27-24-15)12-3-5-14(6-4-12)26-18(19,20)21/h3-9H,1-2H3,(H,22,25)
InChIKeyVSNJWSYUSIWFGS-UHFFFAOYSA-N
XLogP4.97
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxamide (CID 52944476) is N-(3,5-dimethylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxamide is Cc1cc(C)cc(NC(=O)c2nsc(-c3ccc(OC(F)(F)F)cc3)n2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxamide?
The InChIKey is VSNJWSYUSIWFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2S/c1-10-7-11(2)9-13(8-10)22-16(25)15-23-17(27-24-15)12-3-5-14(6-4-12)26-18(19,20)21/h3-9H,1-2H3,(H,22,25).
What are the key properties of N-(3,5-dimethylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxamide?
N-(3,5-dimethylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxamide has a molecular weight of 393.39 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxamide is sourced from PubChem (CID 52944476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).