5-[[4-(2-methoxyethylcarbamoyl)phenoxy]methyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C21H22N4O4S — CID 46376724

IUPAC5-[[4-(2-methoxyethylcarbamoyl)phenoxy]methyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCNC(=O)c1ccc(OCc2nnc(C(=O)Nc3ccccc3C)s2)cc1
InChIInChI=1S/C21H22N4O4S/c1-14-5-3-4-6-17(14)23-20(27)21-25-24-18(30-21)13-29-16-9-7-15(8-10-16)19(26)22-11-12-28-2/h3-10H,11-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyAQLAQSXQNLBEHI-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.05
Rot. Bonds9

About 5-[[4-(2-methoxyethylcarbamoyl)phenoxy]methyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[4-(2-methoxyethylcarbamoyl)phenoxy]methyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46376724) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 5-[[4-(2-methoxyethylcarbamoyl)phenoxy]methyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(2-methoxyethylcarbamoyl)phenoxy]methyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46376724
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name5-[[4-(2-methoxyethylcarbamoyl)phenoxy]methyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCNC(=O)c1ccc(OCc2nnc(C(=O)Nc3ccccc3C)s2)cc1
InChIInChI=1S/C21H22N4O4S/c1-14-5-3-4-6-17(14)23-20(27)21-25-24-18(30-21)13-29-16-9-7-15(8-10-16)19(26)22-11-12-28-2/h3-10H,11-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyAQLAQSXQNLBEHI-UHFFFAOYSA-N
XLogP3.05
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-methoxyethylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332284
4-[[5-[(2-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methoxy]benzoic acid
CID 25220623
N-(2-fluorophenyl)-5-[[4-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 92879943
5-[(4-fluorophenoxy)methyl]-N-[3-(3-methoxypropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332454
5-[(4-fluorophenoxy)methyl]-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332875
5-[(4-chlorophenoxy)methyl]-N-[4-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332552
N-(2-methoxyethyl)-2-[[4-(2-phenoxyethoxy)benzoyl]amino]benzamide
CID 17150371
N-[4-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332663
5-(phenoxymethyl)-N-[4-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332642
4-[(2-chlorophenyl)methoxy]-N-(2-methoxyethyl)benzamide
CID 6462098
N-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332692
N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332586

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-methoxyethylcarbamoyl)phenoxy]methyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[4-(2-methoxyethylcarbamoyl)phenoxy]methyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46376724) is 5-[[4-(2-methoxyethylcarbamoyl)phenoxy]methyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[4-(2-methoxyethylcarbamoyl)phenoxy]methyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[4-(2-methoxyethylcarbamoyl)phenoxy]methyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is COCCNC(=O)c1ccc(OCc2nnc(C(=O)Nc3ccccc3C)s2)cc1.
What is the InChIKey of 5-[[4-(2-methoxyethylcarbamoyl)phenoxy]methyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is AQLAQSXQNLBEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-14-5-3-4-6-17(14)23-20(27)21-25-24-18(30-21)13-29-16-9-7-15(8-10-16)19(26)22-11-12-28-2/h3-10H,11-13H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 5-[[4-(2-methoxyethylcarbamoyl)phenoxy]methyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[4-(2-methoxyethylcarbamoyl)phenoxy]methyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-methoxyethylcarbamoyl)phenoxy]methyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46376724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).