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

C22H21FN4O2S — CID 42655677

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

1-[(4-fluorophenyl)methyl]-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 42655677) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
• PubChem CID: 42655677
• Molecular Formula: C22H21FN4O2S
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.14
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
• SMILES: O=C(Nc1nnc(CCc2ccccc2)s1)C1CC(=O)N(Cc2ccc(F)cc2)C1
• InChI: InChI=1S/C22H21FN4O2S/c23-18-9-6-16(7-10-18)13-27-14-17(12-20(27)28)21(29)24-22-26-25-19(30-22)11-8-15-4-2-1-3-5-15/h1-7,9-10,17H,8,11-14H2,(H,24,26,29)
• InChIKey: XLTCWMBJEFKRNT-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 42655677) is 1-[(4-fluorophenyl)methyl]-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is O=C(Nc1nnc(CCc2ccccc2)s1)C1CC(=O)N(Cc2ccc(F)cc2)C1.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

The InChIKey is XLTCWMBJEFKRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c23-18-9-6-16(7-10-18)13-27-14-17(12-20(27)28)21(29)24-22-26-25-19(30-22)11-8-15-4-2-1-3-5-15/h1-7,9-10,17H,8,11-14H2,(H,24,26,29).

What are the key properties of 1-[(4-fluorophenyl)methyl]-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

1-[(4-fluorophenyl)methyl]-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 42655677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).