N'-[4-[[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

C20H20F2N4OS — CID 58214417

IUPACN'-[4-[[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2nc(-c3ccc(F)c(F)c3)ns2)cc1C
InChIInChI=1S/C20H20F2N4OS/c1-5-26(4)11-23-17-8-13(3)18(9-12(17)2)27-20-24-19(25-28-20)14-6-7-15(21)16(22)10-14/h6-11H,5H2,1-4H3/b23-11+
InChIKeyBPGRDLONCHFJKU-FOKLQQMPSA-N
MW402.47 g/mol
LogP5.50
Rot. Bonds6

About N'-[4-[[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-[[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 58214417) has the molecular formula C20H20F2N4OS and a molecular weight of 402.47 g/mol. Its IUPAC name is N'-[4-[[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID58214417
Molecular FormulaC20H20F2N4OS
Molecular Weight402.47 g/mol
Exact Mass402.13
IUPAC NameN'-[4-[[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2nc(-c3ccc(F)c(F)c3)ns2)cc1C
InChIInChI=1S/C20H20F2N4OS/c1-5-26(4)11-23-17-8-13(3)18(9-12(17)2)27-20-24-19(25-28-20)14-6-7-15(21)16(22)10-14/h6-11H,5H2,1-4H3/b23-11+
InChIKeyBPGRDLONCHFJKU-FOKLQQMPSA-N
XLogP5.50
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.50
H-Bond Donors ≤ 50
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-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 58214417) is N'-[4-[[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2nc(-c3ccc(F)c(F)c3)ns2)cc1C.
What is the InChIKey of N'-[4-[[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is BPGRDLONCHFJKU-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H20F2N4OS/c1-5-26(4)11-23-17-8-13(3)18(9-12(17)2)27-20-24-19(25-28-20)14-6-7-15(21)16(22)10-14/h6-11H,5H2,1-4H3/b23-11+.
What are the key properties of N'-[4-[[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 402.47 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 58214417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).