N-[[(5S)-3-[4-[4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C25H31FN6O3S — CID 10436520

About N-[[(5S)-3-[4-[4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 10436520) has the molecular formula C25H31FN6O3S and a molecular weight of 514.63 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[4-[4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 10436520
• Molecular Formula: C25H31FN6O3S
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.22
• IUPAC Name: N-[[(5S)-3-[4-[4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=S)Nc4ccc(N(C)C)cc4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C25H31FN6O3S/c1-17(33)27-15-21-16-32(25(34)35-21)20-8-9-23(22(26)14-20)30-10-12-31(13-11-30)24(36)28-18-4-6-19(7-5-18)29(2)3/h4-9,14,21H,10-13,15-16H2,1-3H3,(H,27,33)(H,28,36)/t21-/m0/s1
• InChIKey: MTENUDSICXWDBA-NRFANRHFSA-N
• XLogP: 2.87
• TPSA: 80.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[(5S)-3-[4-[4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 10436520) is N-[[(5S)-3-[4-[4-[[4-(dimethylamino)phenyl]carbamothioyl]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-[[4-(dimethylamino)phenyl]carbamothioyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[(5S)-3-[4-[4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=S)Nc4ccc(N(C)C)cc4)CC3)c(F)c2)C(=O)O1.

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

The InChIKey is MTENUDSICXWDBA-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31FN6O3S/c1-17(33)27-15-21-16-32(25(34)35-21)20-8-9-23(22(26)14-20)30-10-12-31(13-11-30)24(36)28-18-4-6-19(7-5-18)29(2)3/h4-9,14,21H,10-13,15-16H2,1-3H3,(H,27,33)(H,28,36)/t21-/m0/s1.

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

N-[[(5S)-3-[4-[4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 514.63 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[4-[4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 10436520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).