1-(4-fluorophenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

C19H16FN5O2S2 — CID 24892671

IUPAC1-(4-fluorophenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2cccnc2)s1)C1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C19H16FN5O2S2/c20-14-3-5-15(6-4-14)25-10-13(8-16(25)26)17(27)22-18-23-24-19(29-18)28-11-12-2-1-7-21-9-12/h1-7,9,13H,8,10-11H2,(H,22,23,27)
InChIKeyXRJVXZIXUHKVLU-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.36
Rot. Bonds6

About 1-(4-fluorophenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

1-(4-fluorophenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 24892671) has the molecular formula C19H16FN5O2S2 and a molecular weight of 429.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID24892671
Molecular FormulaC19H16FN5O2S2
Molecular Weight429.50 g/mol
Exact Mass429.07
IUPAC Name1-(4-fluorophenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2cccnc2)s1)C1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C19H16FN5O2S2/c20-14-3-5-15(6-4-14)25-10-13(8-16(25)26)17(27)22-18-23-24-19(29-18)28-11-12-2-1-7-21-9-12/h1-7,9,13H,8,10-11H2,(H,22,23,27)
InChIKeyXRJVXZIXUHKVLU-UHFFFAOYSA-N
XLogP3.36
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze 1-(4-fluorophenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 24892671) is 1-(4-fluorophenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is O=C(Nc1nnc(SCc2cccnc2)s1)C1CC(=O)N(c2ccc(F)cc2)C1.
What is the InChIKey of 1-(4-fluorophenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is XRJVXZIXUHKVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O2S2/c20-14-3-5-15(6-4-14)25-10-13(8-16(25)26)17(27)22-18-23-24-19(29-18)28-11-12-2-1-7-21-9-12/h1-7,9,13H,8,10-11H2,(H,22,23,27).
What are the key properties of 1-(4-fluorophenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
1-(4-fluorophenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 24892671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).