N-[[(5S)-3-[4-[4-(3-cyano-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C21H21FN6O5 — CID 15541042

About N-[[(5S)-3-[4-[4-(3-cyano-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[4-(3-cyano-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 15541042) has the molecular formula C21H21FN6O5 and a molecular weight of 456.43 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-(3-cyano-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[4-[4-(3-cyano-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 15541042
• Molecular Formula: C21H21FN6O5
• Molecular Weight: 456.43 g/mol
• Exact Mass: 456.16
• IUPAC Name: N-[[(5S)-3-[4-[4-(3-cyano-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(C#N)no4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C21H21FN6O5/c1-13(29)24-11-16-12-28(21(31)32-16)15-2-3-18(17(22)9-15)26-4-6-27(7-5-26)20(30)19-8-14(10-23)25-33-19/h2-3,8-9,16H,4-7,11-12H2,1H3,(H,24,29)/t16-/m0/s1
• InChIKey: KJOHJYIIVRCXIX-INIZCTEOSA-N
• XLogP: 1.11
• TPSA: 132.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.43
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-(3-cyano-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[(5S)-3-[4-[4-(3-cyano-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 15541042) is N-[[(5S)-3-[4-[4-(3-cyano-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[(5S)-3-[4-[4-(3-cyano-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[(5S)-3-[4-[4-(3-cyano-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(C#N)no4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[(5S)-3-[4-[4-(3-cyano-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is KJOHJYIIVRCXIX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21FN6O5/c1-13(29)24-11-16-12-28(21(31)32-16)15-2-3-18(17(22)9-15)26-4-6-27(7-5-26)20(30)19-8-14(10-23)25-33-19/h2-3,8-9,16H,4-7,11-12H2,1H3,(H,24,29)/t16-/m0/s1.

What are the key properties of N-[[(5S)-3-[4-[4-(3-cyano-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[(5S)-3-[4-[4-(3-cyano-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 456.43 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[4-[4-(3-cyano-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 15541042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).