N-[[4-[3-fluoro-4-[4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide

C21H24FN7O5S — CID 10300892

About N-[[4-[3-fluoro-4-[4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide

N-[[4-[3-fluoro-4-[4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide (PubChem CID 10300892) has the molecular formula C21H24FN7O5S and a molecular weight of 505.53 g/mol. Its IUPAC name is N-[[4-[3-fluoro-4-[4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[4-[3-fluoro-4-[4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide
• PubChem CID: 10300892
• Molecular Formula: C21H24FN7O5S
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.15
• IUPAC Name: N-[[4-[3-fluoro-4-[4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide
• SMILES: CC(=O)NCn1cc(-c2ccc(N3CCN(C(=O)CSc4n[nH]c(=O)n4C)CC3)c(F)c2)c(=O)o1
• InChI: InChI=1S/C21H24FN7O5S/c1-13(30)23-12-29-10-15(19(32)34-29)14-3-4-17(16(22)9-14)27-5-7-28(8-6-27)18(31)11-35-21-25-24-20(33)26(21)2/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,23,30)(H,24,33)
• InChIKey: KUCXSAQBNGPLKB-UHFFFAOYSA-N
• XLogP: 0.20
• TPSA: 138.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-fluoro-4-[4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide?

The IUPAC name of N-[[4-[3-fluoro-4-[4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide (CID 10300892) is N-[[4-[3-fluoro-4-[4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide.

What is the SMILES notation for N-[[4-[3-fluoro-4-[4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide?

The canonical SMILES for N-[[4-[3-fluoro-4-[4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide is CC(=O)NCn1cc(-c2ccc(N3CCN(C(=O)CSc4n[nH]c(=O)n4C)CC3)c(F)c2)c(=O)o1.

What is the InChIKey of N-[[4-[3-fluoro-4-[4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide?

The InChIKey is KUCXSAQBNGPLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O5S/c1-13(30)23-12-29-10-15(19(32)34-29)14-3-4-17(16(22)9-14)27-5-7-28(8-6-27)18(31)11-35-21-25-24-20(33)26(21)2/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,23,30)(H,24,33).

What are the key properties of N-[[4-[3-fluoro-4-[4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide?

N-[[4-[3-fluoro-4-[4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide has a molecular weight of 505.53 g/mol, XLogP of 0.20, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-fluoro-4-[4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide is sourced from PubChem (CID 10300892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).