2-acetamido-N-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-3-sulfanylpropanamide

C23H31FN6O6S — CID 126540183

About 2-acetamido-N-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-3-sulfanylpropanamide

2-acetamido-N-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-3-sulfanylpropanamide (PubChem CID 126540183) has the molecular formula C23H31FN6O6S and a molecular weight of 538.60 g/mol. Its IUPAC name is 2-acetamido-N-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-3-sulfanylpropanamide.

Molecular Properties

• Compound Name: 2-acetamido-N-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-3-sulfanylpropanamide
• PubChem CID: 126540183
• Molecular Formula: C23H31FN6O6S
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.20
• IUPAC Name: 2-acetamido-N-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-3-sulfanylpropanamide
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CNC(=O)C(CS)NC(C)=O)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C23H31FN6O6S/c1-14(31)25-10-17-12-30(23(35)36-17)16-3-4-20(18(24)9-16)28-5-7-29(8-6-28)21(33)11-26-22(34)19(13-37)27-15(2)32/h3-4,9,17,19,37H,5-8,10-13H2,1-2H3,(H,25,31)(H,26,34)(H,27,32)/t17-,19?/m0/s1
• InChIKey: FTFPXLZZSHNSPM-KKFHFHRHSA-N
• XLogP: -0.51
• TPSA: 140.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-3-sulfanylpropanamide?

The IUPAC name of 2-acetamido-N-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-3-sulfanylpropanamide (CID 126540183) is 2-acetamido-N-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-3-sulfanylpropanamide.

What is the SMILES notation for 2-acetamido-N-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-3-sulfanylpropanamide?

The canonical SMILES for 2-acetamido-N-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-3-sulfanylpropanamide is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CNC(=O)C(CS)NC(C)=O)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of 2-acetamido-N-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-3-sulfanylpropanamide?

The InChIKey is FTFPXLZZSHNSPM-KKFHFHRHSA-N. The full InChI is InChI=1S/C23H31FN6O6S/c1-14(31)25-10-17-12-30(23(35)36-17)16-3-4-20(18(24)9-16)28-5-7-29(8-6-28)21(33)11-26-22(34)19(13-37)27-15(2)32/h3-4,9,17,19,37H,5-8,10-13H2,1-2H3,(H,25,31)(H,26,34)(H,27,32)/t17-,19?/m0/s1.

What are the key properties of 2-acetamido-N-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-3-sulfanylpropanamide?

2-acetamido-N-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-3-sulfanylpropanamide has a molecular weight of 538.60 g/mol, XLogP of -0.51, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-N-[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-3-sulfanylpropanamide is sourced from PubChem (CID 126540183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).