5-oxo-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C15H13F3N4O2S2 — CID 60549611

IUPAC5-oxo-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(Sc2nncs2)cc1)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C15H13F3N4O2S2/c16-15(17,18)7-22-6-9(5-12(22)23)13(24)20-10-1-3-11(4-2-10)26-14-21-19-8-25-14/h1-4,8-9H,5-7H2,(H,20,24)
InChIKeyOSXLIRUOBZXJGT-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.04
Rot. Bonds5

About 5-oxo-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

5-oxo-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 60549611) has the molecular formula C15H13F3N4O2S2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 5-oxo-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name5-oxo-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID60549611
Molecular FormulaC15H13F3N4O2S2
Molecular Weight402.42 g/mol
Exact Mass402.04
IUPAC Name5-oxo-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(Sc2nncs2)cc1)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C15H13F3N4O2S2/c16-15(17,18)7-22-6-9(5-12(22)23)13(24)20-10-1-3-11(4-2-10)26-14-21-19-8-25-14/h1-4,8-9H,5-7H2,(H,20,24)
InChIKeyOSXLIRUOBZXJGT-UHFFFAOYSA-N
XLogP3.04
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[4-(2-amino-2-oxoethyl)phenyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 31862001
N-[4-(3-amino-3-oxopropoxy)phenyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 55839861
2-methyl-2-[4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]propanoic acid
CID 119253907
N-(4-bromo-3-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 55604591
ethyl (E)-3-[4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate
CID 55607918
N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 112819294
(3S)-N-(1H-indol-5-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95625398
N-(3-amino-4-methoxyphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119420226
N-dibenzofuran-3-yl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 55693346
N-(4-methyl-1H-pyrazol-5-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 115629965
N-(5-chloro-2-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 42956776
(4-methyl-1,3-thiazol-5-yl)methyl (3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate
CID 96523493

Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 5-oxo-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 60549611) is 5-oxo-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 5-oxo-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 5-oxo-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is O=C(Nc1ccc(Sc2nncs2)cc1)C1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of 5-oxo-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is OSXLIRUOBZXJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O2S2/c16-15(17,18)7-22-6-9(5-12(22)23)13(24)20-10-1-3-11(4-2-10)26-14-21-19-8-25-14/h1-4,8-9H,5-7H2,(H,20,24).
What are the key properties of 5-oxo-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
5-oxo-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 402.42 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 60549611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).