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

C20H22N4O2S — CID 67080879

IUPACN-[4-[[3-[(2-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N'-methylmethanimidamide
SMILESC/N=C/Nc1cc(C)c(Oc2nc(Cc3ccccc3OC)ns2)cc1C
InChIInChI=1S/C20H22N4O2S/c1-13-10-18(14(2)9-16(13)22-12-21-3)26-20-23-19(24-27-20)11-15-7-5-6-8-17(15)25-4/h5-10,12H,11H2,1-4H3,(H,21,22)
InChIKeyMTJPWTFPRBSSAU-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.62
Rot. Bonds7

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

N-[4-[[3-[(2-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N'-methylmethanimidamide (PubChem CID 67080879) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[4-[[3-[(2-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-[4-[[3-[(2-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N'-methylmethanimidamide
PubChem CID67080879
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-[4-[[3-[(2-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N'-methylmethanimidamide
SMILESC/N=C/Nc1cc(C)c(Oc2nc(Cc3ccccc3OC)ns2)cc1C
InChIInChI=1S/C20H22N4O2S/c1-13-10-18(14(2)9-16(13)22-12-21-3)26-20-23-19(24-27-20)11-15-7-5-6-8-17(15)25-4/h5-10,12H,11H2,1-4H3,(H,21,22)
InChIKeyMTJPWTFPRBSSAU-UHFFFAOYSA-N
XLogP4.62
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N'-methylmethanimidamide?
The IUPAC name of N-[4-[[3-[(2-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N'-methylmethanimidamide (CID 67080879) is N-[4-[[3-[(2-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N'-methylmethanimidamide.
What is the SMILES notation for N-[4-[[3-[(2-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N'-methylmethanimidamide?
The canonical SMILES for N-[4-[[3-[(2-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N'-methylmethanimidamide is C/N=C/Nc1cc(C)c(Oc2nc(Cc3ccccc3OC)ns2)cc1C.
What is the InChIKey of N-[4-[[3-[(2-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N'-methylmethanimidamide?
The InChIKey is MTJPWTFPRBSSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-13-10-18(14(2)9-16(13)22-12-21-3)26-20-23-19(24-27-20)11-15-7-5-6-8-17(15)25-4/h5-10,12H,11H2,1-4H3,(H,21,22).
What are the key properties of N-[4-[[3-[(2-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N'-methylmethanimidamide?
N-[4-[[3-[(2-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N'-methylmethanimidamide has a molecular weight of 382.49 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[(2-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N'-methylmethanimidamide is sourced from PubChem (CID 67080879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).