N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(4-ethoxyphenoxy)butanamide

C21H23N3O3S — CID 7943879

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(4-ethoxyphenoxy)butanamide
SMILESCCOc1ccc(OCCCC(=O)Nc2nnc(Cc3ccccc3)s2)cc1
InChIInChI=1S/C21H23N3O3S/c1-2-26-17-10-12-18(13-11-17)27-14-6-9-19(25)22-21-24-23-20(28-21)15-16-7-4-3-5-8-16/h3-5,7-8,10-13H,2,6,9,14-15H2,1H3,(H,22,24,25)
InChIKeyWEZDDEBSNYYAIE-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.33
Rot. Bonds10

About N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(4-ethoxyphenoxy)butanamide

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(4-ethoxyphenoxy)butanamide (PubChem CID 7943879) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(4-ethoxyphenoxy)butanamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(4-ethoxyphenoxy)butanamide
PubChem CID7943879
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(4-ethoxyphenoxy)butanamide
SMILESCCOc1ccc(OCCCC(=O)Nc2nnc(Cc3ccccc3)s2)cc1
InChIInChI=1S/C21H23N3O3S/c1-2-26-17-10-12-18(13-11-17)27-14-6-9-19(25)22-21-24-23-20(28-21)15-16-7-4-3-5-8-16/h3-5,7-8,10-13H,2,6,9,14-15H2,1H3,(H,22,24,25)
InChIKeyWEZDDEBSNYYAIE-UHFFFAOYSA-N
XLogP4.33
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide
CID 82176268
4-amino-N-(5-benzyl-1,3,4-thiadiazol-2-yl)butanamide
CID 39182812
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 8696893
N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide
CID 794578
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-N'-hydroxyoctanediamide
CID 56944887
N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 17320541
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-ethoxyacetamide;hydrochloride
CID 163328991
4-phenoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 33004637
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-fluorophenoxy)acetamide
CID 7729168
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-ethylphenyl)propanamide
CID 18272399
4-(4-ethoxyphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 3343017

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(4-ethoxyphenoxy)butanamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(4-ethoxyphenoxy)butanamide (CID 7943879) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(4-ethoxyphenoxy)butanamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(4-ethoxyphenoxy)butanamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(4-ethoxyphenoxy)butanamide is CCOc1ccc(OCCCC(=O)Nc2nnc(Cc3ccccc3)s2)cc1.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(4-ethoxyphenoxy)butanamide?
The InChIKey is WEZDDEBSNYYAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-2-26-17-10-12-18(13-11-17)27-14-6-9-19(25)22-21-24-23-20(28-21)15-16-7-4-3-5-8-16/h3-5,7-8,10-13H,2,6,9,14-15H2,1H3,(H,22,24,25).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(4-ethoxyphenoxy)butanamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(4-ethoxyphenoxy)butanamide has a molecular weight of 397.50 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(4-ethoxyphenoxy)butanamide is sourced from PubChem (CID 7943879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).