5-[3-(4-ethoxyanilino)-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C21H22N4O3S — CID 46354339

IUPAC5-[3-(4-ethoxyanilino)-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCOc1ccc(NC(=O)CCc2nnc(C(=O)Nc3ccc(C)cc3)s2)cc1
InChIInChI=1S/C21H22N4O3S/c1-3-28-17-10-8-15(9-11-17)22-18(26)12-13-19-24-25-21(29-19)20(27)23-16-6-4-14(2)5-7-16/h4-11H,3,12-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyGJYIZIBNIHVOBM-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.07
Rot. Bonds8

About 5-[3-(4-ethoxyanilino)-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[3-(4-ethoxyanilino)-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46354339) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-[3-(4-ethoxyanilino)-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-(4-ethoxyanilino)-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46354339
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name5-[3-(4-ethoxyanilino)-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCOc1ccc(NC(=O)CCc2nnc(C(=O)Nc3ccc(C)cc3)s2)cc1
InChIInChI=1S/C21H22N4O3S/c1-3-28-17-10-8-15(9-11-17)22-18(26)12-13-19-24-25-21(29-19)20(27)23-16-6-4-14(2)5-7-16/h4-11H,3,12-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyGJYIZIBNIHVOBM-UHFFFAOYSA-N
XLogP4.07
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[3-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]propanoylamino]benzoate
CID 46354368
5-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354661
5-[3-(4-ethylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 22579287
5-[[3-(4-methoxyphenyl)propanoylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099821
5-[4-[2-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320347
5-[3-(2-methoxyethylamino)-3-oxopropyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354580
5-[3-(4-acetylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50801422
5-[4-(cycloheptylamino)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320144
5-[3-(4-chloroanilino)-3-oxopropyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354763
5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354367
N-(4-methoxyphenyl)-5-[3-oxo-3-(2-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354578
N-(4-ethoxyphenyl)-4,5-dimethyl-1,3-thiazole-2-carboxamide
CID 110696380

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-ethoxyanilino)-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-(4-ethoxyanilino)-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46354339) is 5-[3-(4-ethoxyanilino)-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-(4-ethoxyanilino)-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-(4-ethoxyanilino)-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is CCOc1ccc(NC(=O)CCc2nnc(C(=O)Nc3ccc(C)cc3)s2)cc1.
What is the InChIKey of 5-[3-(4-ethoxyanilino)-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is GJYIZIBNIHVOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-28-17-10-8-15(9-11-17)22-18(26)12-13-19-24-25-21(29-19)20(27)23-16-6-4-14(2)5-7-16/h4-11H,3,12-13H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 5-[3-(4-ethoxyanilino)-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[3-(4-ethoxyanilino)-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-ethoxyanilino)-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46354339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).