N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

C26H25BrFN5O4S — CID 44579470

About N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 44579470) has the molecular formula C26H25BrFN5O4S and a molecular weight of 602.49 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• PubChem CID: 44579470
• Molecular Formula: C26H25BrFN5O4S
• Molecular Weight: 602.49 g/mol
• Exact Mass: 601.08
• IUPAC Name: N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• SMILES: CC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)c4c[nH]c5ccc(Br)cc45)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C26H25BrFN5O4S/c1-15(38)29-12-18-14-33(26(36)37-18)17-3-5-23(21(28)11-17)31-6-8-32(9-7-31)25(35)24(34)20-13-30-22-4-2-16(27)10-19(20)22/h2-5,10-11,13,18,30H,6-9,12,14H2,1H3,(H,29,38)/t18-/m0/s1
• InChIKey: GRKBEHVXUDYVNF-SFHVURJKSA-N
• XLogP: 3.86
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.49
LogP ≤ 5	3.86
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The IUPAC name of N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 44579470) is N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

What is the SMILES notation for N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The canonical SMILES for N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is CC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)c4c[nH]c5ccc(Br)cc45)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The InChIKey is GRKBEHVXUDYVNF-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25BrFN5O4S/c1-15(38)29-12-18-14-33(26(36)37-18)17-3-5-23(21(28)11-17)31-6-8-32(9-7-31)25(35)24(34)20-13-30-22-4-2-16(27)10-19(20)22/h2-5,10-11,13,18,30H,6-9,12,14H2,1H3,(H,29,38)/t18-/m0/s1.

What are the key properties of N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 602.49 g/mol, XLogP of 3.86, 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-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 44579470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).