5-[3-(2,4-difluoroanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C18H13F3N4O2S — CID 46354363

IUPAC5-[3-(2,4-difluoroanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CCc1nnc(C(=O)Nc2ccc(F)cc2)s1)Nc1ccc(F)cc1F
InChIInChI=1S/C18H13F3N4O2S/c19-10-1-4-12(5-2-10)22-17(27)18-25-24-16(28-18)8-7-15(26)23-14-6-3-11(20)9-13(14)21/h1-6,9H,7-8H2,(H,22,27)(H,23,26)
InChIKeyODDCKEUIPSWSOF-UHFFFAOYSA-N
MW406.39 g/mol
LogP3.78
Rot. Bonds6

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

5-[3-(2,4-difluoroanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46354363) has the molecular formula C18H13F3N4O2S and a molecular weight of 406.39 g/mol. Its IUPAC name is 5-[3-(2,4-difluoroanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-(2,4-difluoroanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46354363
Molecular FormulaC18H13F3N4O2S
Molecular Weight406.39 g/mol
Exact Mass406.07
IUPAC Name5-[3-(2,4-difluoroanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CCc1nnc(C(=O)Nc2ccc(F)cc2)s1)Nc1ccc(F)cc1F
InChIInChI=1S/C18H13F3N4O2S/c19-10-1-4-12(5-2-10)22-17(27)18-25-24-16(28-18)8-7-15(26)23-14-6-3-11(20)9-13(14)21/h1-6,9H,7-8H2,(H,22,27)(H,23,26)
InChIKeyODDCKEUIPSWSOF-UHFFFAOYSA-N
XLogP3.78
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(4-ethylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 22579287
5-[3-(4-acetylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50801422
5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354367
ethyl 4-[3-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]propanoylamino]benzoate
CID 46354368
N'-(2,4-difluorophenyl)-N-(4-fluorophenyl)butanediamide
CID 670678
5-[3-(cycloheptylamino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354612
5-(aminomethyl)-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46318372
N-(4-fluorophenyl)-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354641
5-[3-[2-(azepan-1-yl)ethylamino]-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354640
N-(4-fluorophenyl)-5-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354630
5-[3-(2-methoxyanilino)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354505
N'-(2,4-difluorophenyl)-N-(4-fluorophenyl)propanediamide
CID 108954847

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4-difluoroanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-(2,4-difluoroanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46354363) is 5-[3-(2,4-difluoroanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-(2,4-difluoroanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-(2,4-difluoroanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(CCc1nnc(C(=O)Nc2ccc(F)cc2)s1)Nc1ccc(F)cc1F.
What is the InChIKey of 5-[3-(2,4-difluoroanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ODDCKEUIPSWSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2S/c19-10-1-4-12(5-2-10)22-17(27)18-25-24-16(28-18)8-7-15(26)23-14-6-3-11(20)9-13(14)21/h1-6,9H,7-8H2,(H,22,27)(H,23,26).
What are the key properties of 5-[3-(2,4-difluoroanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[3-(2,4-difluoroanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 406.39 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4-difluoroanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46354363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).