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

C22H24N4O3S — CID 46332292

IUPACN-[3-(butylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCNC(=O)c1cccc(NC(=O)c2nnc(COc3ccccc3C)s2)c1
InChIInChI=1S/C22H24N4O3S/c1-3-4-12-23-20(27)16-9-7-10-17(13-16)24-21(28)22-26-25-19(30-22)14-29-18-11-6-5-8-15(18)2/h5-11,13H,3-4,12,14H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyJYEKJRBGYHFORF-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.21
Rot. Bonds9

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

N-[3-(butylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46332292) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[3-(butylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(butylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46332292
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-[3-(butylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCNC(=O)c1cccc(NC(=O)c2nnc(COc3ccccc3C)s2)c1
InChIInChI=1S/C22H24N4O3S/c1-3-4-12-23-20(27)16-9-7-10-17(13-16)24-21(28)22-26-25-19(30-22)14-29-18-11-6-5-8-15(18)2/h5-11,13H,3-4,12,14H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyJYEKJRBGYHFORF-UHFFFAOYSA-N
XLogP4.21
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-(butylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(2-methoxyethylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332284
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
N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332263
5-[(4-chlorophenoxy)methyl]-N-[3-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332189
N-[4-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332663
N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332406
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
3-[[2-(2-methylphenoxy)acetyl]amino]-N-propylbenzamide
CID 17222626
5-(methoxymethyl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332364
5-[[2-(butylamino)-2-oxoethoxy]methyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319884

Frequently Asked Questions

What is the IUPAC name of N-[3-(butylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[3-(butylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 46332292) is N-[3-(butylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[3-(butylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[3-(butylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide is CCCCNC(=O)c1cccc(NC(=O)c2nnc(COc3ccccc3C)s2)c1.
What is the InChIKey of N-[3-(butylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is JYEKJRBGYHFORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-3-4-12-23-20(27)16-9-7-10-17(13-16)24-21(28)22-26-25-19(30-22)14-29-18-11-6-5-8-15(18)2/h5-11,13H,3-4,12,14H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of N-[3-(butylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?
N-[3-(butylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46332292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).