N-[[3-[3-fluoro-4-[4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C27H33FN6O5 — CID 141249803

About N-[[3-[3-fluoro-4-[4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

N-[[3-[3-fluoro-4-[4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 141249803) has the molecular formula C27H33FN6O5 and a molecular weight of 540.60 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-[4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[3-fluoro-4-[4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
• PubChem CID: 141249803
• Molecular Formula: C27H33FN6O5
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.25
• IUPAC Name: N-[[3-[3-fluoro-4-[4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CC(c2ccc(N3CCN(C(=O)CN4CCN(C(=O)c5ccco5)CC4)CC3)c(F)c2)=NO1
• InChI: InChI=1S/C27H33FN6O5/c1-19(35)29-17-21-16-23(30-39-21)20-4-5-24(22(28)15-20)32-10-12-33(13-11-32)26(36)18-31-6-8-34(9-7-31)27(37)25-3-2-14-38-25/h2-5,14-15,21H,6-13,16-18H2,1H3,(H,29,35)
• InChIKey: SPTFSRLIJKAXAK-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 110.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-[4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?

The IUPAC name of N-[[3-[3-fluoro-4-[4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 141249803) is N-[[3-[3-fluoro-4-[4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[3-[3-fluoro-4-[4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?

The canonical SMILES for N-[[3-[3-fluoro-4-[4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NCC1CC(c2ccc(N3CCN(C(=O)CN4CCN(C(=O)c5ccco5)CC4)CC3)c(F)c2)=NO1.

What is the InChIKey of N-[[3-[3-fluoro-4-[4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?

The InChIKey is SPTFSRLIJKAXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O5/c1-19(35)29-17-21-16-23(30-39-21)20-4-5-24(22(28)15-20)32-10-12-33(13-11-32)26(36)18-31-6-8-34(9-7-31)27(37)25-3-2-14-38-25/h2-5,14-15,21H,6-13,16-18H2,1H3,(H,29,35).

What are the key properties of N-[[3-[3-fluoro-4-[4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?

N-[[3-[3-fluoro-4-[4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 540.60 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-fluoro-4-[4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 141249803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).