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

C20H16BrFN4O2S — CID 53072173

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

5-[1-(2-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53072173) has the molecular formula C20H16BrFN4O2S and a molecular weight of 475.34 g/mol. Its IUPAC name is 5-[1-(2-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[1-(2-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 53072173
• Molecular Formula: C20H16BrFN4O2S
• Molecular Weight: 475.34 g/mol
• Exact Mass: 474.02
• IUPAC Name: 5-[1-(2-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(Nc1ccc(F)cc1)c1nnc(C2CCCN2C(=O)c2ccccc2Br)s1
• InChI: InChI=1S/C20H16BrFN4O2S/c21-15-5-2-1-4-14(15)20(28)26-11-3-6-16(26)18-24-25-19(29-18)17(27)23-13-9-7-12(22)8-10-13/h1-2,4-5,7-10,16H,3,6,11H2,(H,23,27)
• InChIKey: PYKJOIOBNAMACG-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.34
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[1-(2-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 53072173) is 5-[1-(2-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for 5-[1-(2-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(F)cc1)c1nnc(C2CCCN2C(=O)c2ccccc2Br)s1.

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

The InChIKey is PYKJOIOBNAMACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN4O2S/c21-15-5-2-1-4-14(15)20(28)26-11-3-6-16(26)18-24-25-19(29-18)17(27)23-13-9-7-12(22)8-10-13/h1-2,4-5,7-10,16H,3,6,11H2,(H,23,27).

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

5-[1-(2-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 475.34 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53072173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).