N'-[2-(4-ethylphenoxy)ethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-methyloxamide

C17H22N4O3S — CID 50976969

IUPACN'-[2-(4-ethylphenoxy)ethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-methyloxamide
SMILESCCc1ccc(OCCN(C)C(=O)C(=O)Nc2nnc(CC)s2)cc1
InChIInChI=1S/C17H22N4O3S/c1-4-12-6-8-13(9-7-12)24-11-10-21(3)16(23)15(22)18-17-20-19-14(5-2)25-17/h6-9H,4-5,10-11H2,1-3H3,(H,18,20,22)
InChIKeyGXWMKGALXZLKPW-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.14
Rot. Bonds7

About N'-[2-(4-ethylphenoxy)ethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-methyloxamide

N'-[2-(4-ethylphenoxy)ethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-methyloxamide (PubChem CID 50976969) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is N'-[2-(4-ethylphenoxy)ethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-methyloxamide.

Molecular Properties

Compound NameN'-[2-(4-ethylphenoxy)ethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-methyloxamide
PubChem CID50976969
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC NameN'-[2-(4-ethylphenoxy)ethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-methyloxamide
SMILESCCc1ccc(OCCN(C)C(=O)C(=O)Nc2nnc(CC)s2)cc1
InChIInChI=1S/C17H22N4O3S/c1-4-12-6-8-13(9-7-12)24-11-10-21(3)16(23)15(22)18-17-20-19-14(5-2)25-17/h6-9H,4-5,10-11H2,1-3H3,(H,18,20,22)
InChIKeyGXWMKGALXZLKPW-UHFFFAOYSA-N
XLogP2.14
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-ethylphenoxy)ethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-methyloxamide?
The IUPAC name of N'-[2-(4-ethylphenoxy)ethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-methyloxamide (CID 50976969) is N'-[2-(4-ethylphenoxy)ethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-methyloxamide.
What is the SMILES notation for N'-[2-(4-ethylphenoxy)ethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-methyloxamide?
The canonical SMILES for N'-[2-(4-ethylphenoxy)ethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-methyloxamide is CCc1ccc(OCCN(C)C(=O)C(=O)Nc2nnc(CC)s2)cc1.
What is the InChIKey of N'-[2-(4-ethylphenoxy)ethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-methyloxamide?
The InChIKey is GXWMKGALXZLKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-4-12-6-8-13(9-7-12)24-11-10-21(3)16(23)15(22)18-17-20-19-14(5-2)25-17/h6-9H,4-5,10-11H2,1-3H3,(H,18,20,22).
What are the key properties of N'-[2-(4-ethylphenoxy)ethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-methyloxamide?
N'-[2-(4-ethylphenoxy)ethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-methyloxamide has a molecular weight of 362.46 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-ethylphenoxy)ethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-methyloxamide is sourced from PubChem (CID 50976969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).