2-(4-chlorophenoxy)-N-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)acetamide

C21H22ClN3O4S — CID 3230676

IUPAC2-(4-chlorophenoxy)-N-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCCOc1ccc(-c2nnc(N(CCOC)C(=O)COc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C21H22ClN3O4S/c1-3-28-17-8-4-15(5-9-17)20-23-24-21(30-20)25(12-13-27-2)19(26)14-29-18-10-6-16(22)7-11-18/h4-11H,3,12-14H2,1-2H3
InChIKeyZCJUTEWTZPHEFZ-UHFFFAOYSA-N
MW447.94 g/mol
LogP4.32
Rot. Bonds10

About 2-(4-chlorophenoxy)-N-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)acetamide

2-(4-chlorophenoxy)-N-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 3230676) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)acetamide
PubChem CID3230676
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name2-(4-chlorophenoxy)-N-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCCOc1ccc(-c2nnc(N(CCOC)C(=O)COc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C21H22ClN3O4S/c1-3-28-17-8-4-15(5-9-17)20-23-24-21(30-20)25(12-13-27-2)19(26)14-29-18-10-6-16(22)7-11-18/h4-11H,3,12-14H2,1-2H3
InChIKeyZCJUTEWTZPHEFZ-UHFFFAOYSA-N
XLogP4.32
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenoxy)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)acetamide
CID 3212622
N-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)-2-phenoxyacetamide
CID 3230670
N-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)-3-methylbenzamide
CID 3230667
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 43812677
N-(2-methoxyethyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 3212712
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropanamide
CID 1451659
N-(2-methoxyethyl)-3-(2-methoxyphenyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 3212720
N-(1,3-benzothiazol-2-yl)-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 55580881
3-cyclopentyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propanamide
CID 3212623
4-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
CID 43811421
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-ethoxyphenoxy)acetamide
CID 43964795
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-methoxy-N-(2-methoxyethyl)benzamide
CID 3212617

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)acetamide (CID 3230676) is 2-(4-chlorophenoxy)-N-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)acetamide is CCOc1ccc(-c2nnc(N(CCOC)C(=O)COc3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is ZCJUTEWTZPHEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-3-28-17-8-4-15(5-9-17)20-23-24-21(30-20)25(12-13-27-2)19(26)14-29-18-10-6-16(22)7-11-18/h4-11H,3,12-14H2,1-2H3.
What are the key properties of 2-(4-chlorophenoxy)-N-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)acetamide?
2-(4-chlorophenoxy)-N-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 447.94 g/mol, XLogP of 4.32, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 3230676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).