2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide

C21H24FN5O2S2 — CID 55452331

About 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide

2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide (PubChem CID 55452331) has the molecular formula C21H24FN5O2S2 and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide.

Molecular Properties

• Compound Name: 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
• PubChem CID: 55452331
• Molecular Formula: C21H24FN5O2S2
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.14
• IUPAC Name: 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
• SMILES: CSCCC(NC(=O)C(C)SCC(=O)Nc1ccc(F)cc1)c1nnc2ccccn12
• InChI: InChI=1S/C21H24FN5O2S2/c1-14(31-13-19(28)23-16-8-6-15(22)7-9-16)21(29)24-17(10-12-30-2)20-26-25-18-5-3-4-11-27(18)20/h3-9,11,14,17H,10,12-13H2,1-2H3,(H,23,28)(H,24,29)
• InChIKey: GYZWDQXLRDRBSD-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide?

The IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide (CID 55452331) is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide.

What is the SMILES notation for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide?

The canonical SMILES for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide is CSCCC(NC(=O)C(C)SCC(=O)Nc1ccc(F)cc1)c1nnc2ccccn12.

What is the InChIKey of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide?

The InChIKey is GYZWDQXLRDRBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2S2/c1-14(31-13-19(28)23-16-8-6-15(22)7-9-16)21(29)24-17(10-12-30-2)20-26-25-18-5-3-4-11-27(18)20/h3-9,11,14,17H,10,12-13H2,1-2H3,(H,23,28)(H,24,29).

What are the key properties of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide?

2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide has a molecular weight of 461.59 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide is sourced from PubChem (CID 55452331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).