N-(4-fluorophenyl)-5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

C21H19FN4O3S — CID 53072194

About N-(4-fluorophenyl)-5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

N-(4-fluorophenyl)-5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53072194) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 53072194
• Molecular Formula: C21H19FN4O3S
• Molecular Weight: 426.47 g/mol
• Exact Mass: 426.12
• IUPAC Name: N-(4-fluorophenyl)-5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: COc1ccc(C(=O)N2CCCC2c2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
• InChI: InChI=1S/C21H19FN4O3S/c1-29-16-10-4-13(5-11-16)21(28)26-12-2-3-17(26)19-24-25-20(30-19)18(27)23-15-8-6-14(22)7-9-15/h4-11,17H,2-3,12H2,1H3,(H,23,27)
• InChIKey: OXZOOLQLNZXRFO-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.47
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(4-fluorophenyl)-5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 53072194) is N-(4-fluorophenyl)-5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-(4-fluorophenyl)-5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-(4-fluorophenyl)-5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is COc1ccc(C(=O)N2CCCC2c2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1.

What is the InChIKey of N-(4-fluorophenyl)-5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is OXZOOLQLNZXRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-29-16-10-4-13(5-11-16)21(28)26-12-2-3-17(26)19-24-25-20(30-19)18(27)23-15-8-6-14(22)7-9-15/h4-11,17H,2-3,12H2,1H3,(H,23,27).

What are the key properties of N-(4-fluorophenyl)-5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?

N-(4-fluorophenyl)-5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 426.47 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53072194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).