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

C24H22N4O3S2 — CID 46332536

IUPAC5-[(4-methylphenoxy)methyl]-N-[3-(2-thiophen-2-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(OCc2nnc(C(=O)Nc3cccc(C(=O)NCCc4cccs4)c3)s2)cc1
InChIInChI=1S/C24H22N4O3S2/c1-16-7-9-19(10-8-16)31-15-21-27-28-24(33-21)23(30)26-18-5-2-4-17(14-18)22(29)25-12-11-20-6-3-13-32-20/h2-10,13-14H,11-12,15H2,1H3,(H,25,29)(H,26,30)
InChIKeyKZEBTKVLXMHMRJ-UHFFFAOYSA-N
MW478.60 g/mol
LogP4.71
Rot. Bonds9

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

5-[(4-methylphenoxy)methyl]-N-[3-(2-thiophen-2-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46332536) has the molecular formula C24H22N4O3S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 5-[(4-methylphenoxy)methyl]-N-[3-(2-thiophen-2-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(4-methylphenoxy)methyl]-N-[3-(2-thiophen-2-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46332536
Molecular FormulaC24H22N4O3S2
Molecular Weight478.60 g/mol
Exact Mass478.11
IUPAC Name5-[(4-methylphenoxy)methyl]-N-[3-(2-thiophen-2-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(OCc2nnc(C(=O)Nc3cccc(C(=O)NCCc4cccs4)c3)s2)cc1
InChIInChI=1S/C24H22N4O3S2/c1-16-7-9-19(10-8-16)31-15-21-27-28-24(33-21)23(30)26-18-5-2-4-17(14-18)22(29)25-12-11-20-6-3-13-32-20/h2-10,13-14H,11-12,15H2,1H3,(H,25,29)(H,26,30)
InChIKeyKZEBTKVLXMHMRJ-UHFFFAOYSA-N
XLogP4.71
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332526
5-[(4-fluorophenoxy)methyl]-N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332434
N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332472
N-[3-[2-(furan-2-yl)ethylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332334
5-[(4-methylphenoxy)methyl]-N-[3-(1-phenylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332497
5-[(4-fluorophenoxy)methyl]-N-[3-(3-methoxypropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332454
5-[(4-chlorophenoxy)methyl]-N-[3-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332189
5-[(3,5-dimethylphenoxy)methyl]-N-[3-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332344
N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332263
N-[3-(2-methoxyethylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332284
N-[3-(butylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332292
2-N-phenyl-5-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46354001

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenoxy)methyl]-N-[3-(2-thiophen-2-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(4-methylphenoxy)methyl]-N-[3-(2-thiophen-2-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 46332536) is 5-[(4-methylphenoxy)methyl]-N-[3-(2-thiophen-2-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(4-methylphenoxy)methyl]-N-[3-(2-thiophen-2-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(4-methylphenoxy)methyl]-N-[3-(2-thiophen-2-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(OCc2nnc(C(=O)Nc3cccc(C(=O)NCCc4cccs4)c3)s2)cc1.
What is the InChIKey of 5-[(4-methylphenoxy)methyl]-N-[3-(2-thiophen-2-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KZEBTKVLXMHMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S2/c1-16-7-9-19(10-8-16)31-15-21-27-28-24(33-21)23(30)26-18-5-2-4-17(14-18)22(29)25-12-11-20-6-3-13-32-20/h2-10,13-14H,11-12,15H2,1H3,(H,25,29)(H,26,30).
What are the key properties of 5-[(4-methylphenoxy)methyl]-N-[3-(2-thiophen-2-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
5-[(4-methylphenoxy)methyl]-N-[3-(2-thiophen-2-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenoxy)methyl]-N-[3-(2-thiophen-2-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46332536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).