N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(phenylsulfanyl)methylidene]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C25H25FN4O3S — CID 59754140

About N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(phenylsulfanyl)methylidene]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(phenylsulfanyl)methylidene]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 59754140) has the molecular formula C25H25FN4O3S and a molecular weight of 480.57 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(phenylsulfanyl)methylidene]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(phenylsulfanyl)methylidene]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 59754140
• Molecular Formula: C25H25FN4O3S
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.16
• IUPAC Name: N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(phenylsulfanyl)methylidene]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: [C-]#[N+]C(Sc1ccccc1)=C1CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1
• InChI: InChI=1S/C25H25FN4O3S/c1-17(31)28-15-20-16-30(25(32)33-20)19-8-9-23(22(26)14-19)29-12-10-18(11-13-29)24(27-2)34-21-6-4-3-5-7-21/h3-9,14,20H,10-13,15-16H2,1H3,(H,28,31)/t20-/m0/s1
• InChIKey: HZNCOVAKDHYFQN-FQEVSTJZSA-N
• XLogP: 4.81
• TPSA: 66.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(phenylsulfanyl)methylidene]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(phenylsulfanyl)methylidene]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 59754140) is N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(phenylsulfanyl)methylidene]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(phenylsulfanyl)methylidene]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(phenylsulfanyl)methylidene]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is [C-]#[N+]C(Sc1ccccc1)=C1CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1.

What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(phenylsulfanyl)methylidene]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is HZNCOVAKDHYFQN-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25FN4O3S/c1-17(31)28-15-20-16-30(25(32)33-20)19-8-9-23(22(26)14-19)29-12-10-18(11-13-29)24(27-2)34-21-6-4-3-5-7-21/h3-9,14,20H,10-13,15-16H2,1H3,(H,28,31)/t20-/m0/s1.

What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(phenylsulfanyl)methylidene]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(phenylsulfanyl)methylidene]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 480.57 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(phenylsulfanyl)methylidene]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 59754140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).