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

C21H22Cl2N4OS — CID 67080773

IUPACN'-[4-[[3-[(3,4-dichlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2nc(Cc3ccc(Cl)c(Cl)c3)ns2)cc1C
InChIInChI=1S/C21H22Cl2N4OS/c1-5-27(4)12-24-18-8-14(3)19(9-13(18)2)28-21-25-20(26-29-21)11-15-6-7-16(22)17(23)10-15/h6-10,12H,5,11H2,1-4H3/b24-12+
InChIKeyIQGQQRXMMDMMHV-WYMPLXKRSA-N
MW449.41 g/mol
LogP6.46
Rot. Bonds7

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

N'-[4-[[3-[(3,4-dichlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 67080773) has the molecular formula C21H22Cl2N4OS and a molecular weight of 449.41 g/mol. Its IUPAC name is N'-[4-[[3-[(3,4-dichlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[[3-[(3,4-dichlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID67080773
Molecular FormulaC21H22Cl2N4OS
Molecular Weight449.41 g/mol
Exact Mass448.09
IUPAC NameN'-[4-[[3-[(3,4-dichlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2nc(Cc3ccc(Cl)c(Cl)c3)ns2)cc1C
InChIInChI=1S/C21H22Cl2N4OS/c1-5-27(4)12-24-18-8-14(3)19(9-13(18)2)28-21-25-20(26-29-21)11-15-6-7-16(22)17(23)10-15/h6-10,12H,5,11H2,1-4H3/b24-12+
InChIKeyIQGQQRXMMDMMHV-WYMPLXKRSA-N
XLogP6.46
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.41
LogP ≤ 56.46
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-dichlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[[3-[(3,4-dichlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 67080773) is N'-[4-[[3-[(3,4-dichlorophenyl)methyl]-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-dichlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[[3-[(3,4-dichlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2nc(Cc3ccc(Cl)c(Cl)c3)ns2)cc1C.
What is the InChIKey of N'-[4-[[3-[(3,4-dichlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is IQGQQRXMMDMMHV-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H22Cl2N4OS/c1-5-27(4)12-24-18-8-14(3)19(9-13(18)2)28-21-25-20(26-29-21)11-15-6-7-16(22)17(23)10-15/h6-10,12H,5,11H2,1-4H3/b24-12+.
What are the key properties of N'-[4-[[3-[(3,4-dichlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[[3-[(3,4-dichlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 449.41 g/mol, XLogP of 6.46, 7 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-dichlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 67080773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).