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

C21H22N4O4S — CID 46332284

IUPACN-[3-(2-methoxyethylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCNC(=O)c1cccc(NC(=O)c2nnc(COc3ccccc3C)s2)c1
InChIInChI=1S/C21H22N4O4S/c1-14-6-3-4-9-17(14)29-13-18-24-25-21(30-18)20(27)23-16-8-5-7-15(12-16)19(26)22-10-11-28-2/h3-9,12H,10-11,13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyCQNHDQUSJVQLDS-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.05
Rot. Bonds9

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

N-[3-(2-methoxyethylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46332284) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[3-(2-methoxyethylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46332284
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN-[3-(2-methoxyethylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCNC(=O)c1cccc(NC(=O)c2nnc(COc3ccccc3C)s2)c1
InChIInChI=1S/C21H22N4O4S/c1-14-6-3-4-9-17(14)29-13-18-24-25-21(30-18)20(27)23-16-8-5-7-15(12-16)19(26)22-10-11-28-2/h3-9,12H,10-11,13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyCQNHDQUSJVQLDS-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-(butylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332292
N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332296
5-[(4-fluorophenoxy)methyl]-N-[3-(3-methoxypropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332454
5-(methoxymethyl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332364
5-[[4-(2-methoxyethylcarbamoyl)phenoxy]methyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46376724
N-[4-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332663
N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 92872012
5-[(4-methylphenoxy)methyl]-N-[3-(2-thiophen-2-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332536
N-[3-(butan-2-ylcarbamoyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332367
N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332406
5-[(4-fluorophenoxy)methyl]-N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332434
5-[(4-chlorophenoxy)methyl]-N-[3-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332189

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[3-(2-methoxyethylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 46332284) is N-[3-(2-methoxyethylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[3-(2-methoxyethylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[3-(2-methoxyethylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide is COCCNC(=O)c1cccc(NC(=O)c2nnc(COc3ccccc3C)s2)c1.
What is the InChIKey of N-[3-(2-methoxyethylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CQNHDQUSJVQLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-14-6-3-4-9-17(14)29-13-18-24-25-21(30-18)20(27)23-16-8-5-7-15(12-16)19(26)22-10-11-28-2/h3-9,12H,10-11,13H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of N-[3-(2-methoxyethylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?
N-[3-(2-methoxyethylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-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 N-[3-(2-methoxyethylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46332284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).