N-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N'-ethylethanimidamide

C18H23F3N4OS — CID 91591358

IUPACN-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N'-ethylethanimidamide
SMILESCC/N=C(\C)Nc1cc(C(F)(F)F)c(Oc2nc(C(C)(C)C)ns2)cc1C
InChIInChI=1S/C18H23F3N4OS/c1-7-22-11(3)23-13-9-12(18(19,20)21)14(8-10(13)2)26-16-24-15(25-27-16)17(4,5)6/h8-9H,7H2,1-6H3,(H,22,23)
InChIKeyDZYNFPRYOANCJP-UHFFFAOYSA-N
MW400.47 g/mol
LogP5.81
Rot. Bonds4

About N-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N'-ethylethanimidamide

N-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N'-ethylethanimidamide (PubChem CID 91591358) has the molecular formula C18H23F3N4OS and a molecular weight of 400.47 g/mol. Its IUPAC name is N-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N'-ethylethanimidamide.

Molecular Properties

Compound NameN-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N'-ethylethanimidamide
PubChem CID91591358
Molecular FormulaC18H23F3N4OS
Molecular Weight400.47 g/mol
Exact Mass400.15
IUPAC NameN-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N'-ethylethanimidamide
SMILESCC/N=C(\C)Nc1cc(C(F)(F)F)c(Oc2nc(C(C)(C)C)ns2)cc1C
InChIInChI=1S/C18H23F3N4OS/c1-7-22-11(3)23-13-9-12(18(19,20)21)14(8-10(13)2)26-16-24-15(25-27-16)17(4,5)6/h8-9H,7H2,1-6H3,(H,22,23)
InChIKeyDZYNFPRYOANCJP-UHFFFAOYSA-N
XLogP5.81
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N'-ethylethanimidamide?
The IUPAC name of N-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N'-ethylethanimidamide (CID 91591358) is N-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N'-ethylethanimidamide.
What is the SMILES notation for N-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N'-ethylethanimidamide?
The canonical SMILES for N-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N'-ethylethanimidamide is CC/N=C(\C)Nc1cc(C(F)(F)F)c(Oc2nc(C(C)(C)C)ns2)cc1C.
What is the InChIKey of N-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N'-ethylethanimidamide?
The InChIKey is DZYNFPRYOANCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4OS/c1-7-22-11(3)23-13-9-12(18(19,20)21)14(8-10(13)2)26-16-24-15(25-27-16)17(4,5)6/h8-9H,7H2,1-6H3,(H,22,23).
What are the key properties of N-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N'-ethylethanimidamide?
N-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N'-ethylethanimidamide has a molecular weight of 400.47 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N'-ethylethanimidamide is sourced from PubChem (CID 91591358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).