N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide

C24H25FN4O4S2 — CID 17204384

About N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide

N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide (PubChem CID 17204384) has the molecular formula C24H25FN4O4S2 and a molecular weight of 516.62 g/mol. Its IUPAC name is N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide
• PubChem CID: 17204384
• Molecular Formula: C24H25FN4O4S2
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.13
• IUPAC Name: N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide
• SMILES: CC(C)CCS(=O)(=O)c1ccccc1C(=O)Nc1nnc(C2CC(=O)N(c3ccc(F)cc3)C2)s1
• InChI: InChI=1S/C24H25FN4O4S2/c1-15(2)11-12-35(32,33)20-6-4-3-5-19(20)22(31)26-24-28-27-23(34-24)16-13-21(30)29(14-16)18-9-7-17(25)8-10-18/h3-10,15-16H,11-14H2,1-2H3,(H,26,28,31)
• InChIKey: YPNXMRNDECWQEO-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 109.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide?

The IUPAC name of N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide (CID 17204384) is N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide.

What is the SMILES notation for N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide?

The canonical SMILES for N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide is CC(C)CCS(=O)(=O)c1ccccc1C(=O)Nc1nnc(C2CC(=O)N(c3ccc(F)cc3)C2)s1.

What is the InChIKey of N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide?

The InChIKey is YPNXMRNDECWQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4S2/c1-15(2)11-12-35(32,33)20-6-4-3-5-19(20)22(31)26-24-28-27-23(34-24)16-13-21(30)29(14-16)18-9-7-17(25)8-10-18/h3-10,15-16H,11-14H2,1-2H3,(H,26,28,31).

What are the key properties of N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide?

N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide has a molecular weight of 516.62 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide is sourced from PubChem (CID 17204384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).