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

C20H17FN4O3S — CID 50801422

IUPAC5-[3-(4-acetylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCC(=O)c1ccc(NC(=O)CCc2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C20H17FN4O3S/c1-12(26)13-2-6-15(7-3-13)22-17(27)10-11-18-24-25-20(29-18)19(28)23-16-8-4-14(21)5-9-16/h2-9H,10-11H2,1H3,(H,22,27)(H,23,28)
InChIKeyDZXBZVOFJLQVLZ-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.70
Rot. Bonds7

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

5-[3-(4-acetylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50801422) has the molecular formula C20H17FN4O3S and a molecular weight of 412.45 g/mol. Its IUPAC name is 5-[3-(4-acetylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-(4-acetylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID50801422
Molecular FormulaC20H17FN4O3S
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC Name5-[3-(4-acetylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCC(=O)c1ccc(NC(=O)CCc2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C20H17FN4O3S/c1-12(26)13-2-6-15(7-3-13)22-17(27)10-11-18-24-25-20(29-18)19(28)23-16-8-4-14(21)5-9-16/h2-9H,10-11H2,1H3,(H,22,27)(H,23,28)
InChIKeyDZXBZVOFJLQVLZ-UHFFFAOYSA-N
XLogP3.70
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(4-ethylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 22579287
ethyl 4-[3-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]propanoylamino]benzoate
CID 46354368
5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354367
5-[3-(2,4-difluoroanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354363
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-(4-phenylbutan-2-ylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354630
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
5-[[(4-fluorobenzoyl)amino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099830
N-(4-fluorophenyl)-5-[[(4-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099798
5-[3-(4-ethoxyanilino)-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354339

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-acetylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-(4-acetylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 50801422) is 5-[3-(4-acetylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-(4-acetylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-(4-acetylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is CC(=O)c1ccc(NC(=O)CCc2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1.
What is the InChIKey of 5-[3-(4-acetylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is DZXBZVOFJLQVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3S/c1-12(26)13-2-6-15(7-3-13)22-17(27)10-11-18-24-25-20(29-18)19(28)23-16-8-4-14(21)5-9-16/h2-9H,10-11H2,1H3,(H,22,27)(H,23,28).
What are the key properties of 5-[3-(4-acetylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[3-(4-acetylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 412.45 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-acetylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50801422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).