3-(4-fluorophenyl)sulfanyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]propanamide

C24H29FN2O3S — CID 55902042

About 3-(4-fluorophenyl)sulfanyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]propanamide

3-(4-fluorophenyl)sulfanyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]propanamide (PubChem CID 55902042) has the molecular formula C24H29FN2O3S and a molecular weight of 444.57 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]propanamide.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)sulfanyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]propanamide
• PubChem CID: 55902042
• Molecular Formula: C24H29FN2O3S
• Molecular Weight: 444.57 g/mol
• Exact Mass: 444.19
• IUPAC Name: 3-(4-fluorophenyl)sulfanyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]propanamide
• SMILES: CCC(NC(=O)CCSc1ccc(F)cc1)c1ccccc1OCC(=O)N1CCCC1
• InChI: InChI=1S/C24H29FN2O3S/c1-2-21(26-23(28)13-16-31-19-11-9-18(25)10-12-19)20-7-3-4-8-22(20)30-17-24(29)27-14-5-6-15-27/h3-4,7-12,21H,2,5-6,13-17H2,1H3,(H,26,28)
• InChIKey: KOZHBJRKZFWTLV-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.57
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]propanamide?

The IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]propanamide (CID 55902042) is 3-(4-fluorophenyl)sulfanyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]propanamide.

What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]propanamide?

The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]propanamide is CCC(NC(=O)CCSc1ccc(F)cc1)c1ccccc1OCC(=O)N1CCCC1.

What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]propanamide?

The InChIKey is KOZHBJRKZFWTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O3S/c1-2-21(26-23(28)13-16-31-19-11-9-18(25)10-12-19)20-7-3-4-8-22(20)30-17-24(29)27-14-5-6-15-27/h3-4,7-12,21H,2,5-6,13-17H2,1H3,(H,26,28).

What are the key properties of 3-(4-fluorophenyl)sulfanyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]propanamide?

3-(4-fluorophenyl)sulfanyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]propanamide has a molecular weight of 444.57 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)sulfanyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]propanamide is sourced from PubChem (CID 55902042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).