N-[[3-[4-[4-cyano-4-(3-nitroanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

C24H25FN6O4S — CID 87543198

About N-[[3-[4-[4-cyano-4-(3-nitroanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

N-[[3-[4-[4-cyano-4-(3-nitroanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 87543198) has the molecular formula C24H25FN6O4S and a molecular weight of 512.57 g/mol. Its IUPAC name is N-[[3-[4-[4-cyano-4-(3-nitroanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

• Compound Name: N-[[3-[4-[4-cyano-4-(3-nitroanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• PubChem CID: 87543198
• Molecular Formula: C24H25FN6O4S
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.16
• IUPAC Name: N-[[3-[4-[4-cyano-4-(3-nitroanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• SMILES: CC(=S)NCC1CN(c2ccc(N3CCC(C#N)(Nc4cccc([N+](=O)[O-])c4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C24H25FN6O4S/c1-16(36)27-13-20-14-30(23(32)35-20)18-5-6-22(21(25)12-18)29-9-7-24(15-26,8-10-29)28-17-3-2-4-19(11-17)31(33)34/h2-6,11-12,20,28H,7-10,13-14H2,1H3,(H,27,36)
• InChIKey: SLTKEJOMOHGOKR-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 123.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[4-cyano-4-(3-nitroanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The IUPAC name of N-[[3-[4-[4-cyano-4-(3-nitroanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 87543198) is N-[[3-[4-[4-cyano-4-(3-nitroanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

What is the SMILES notation for N-[[3-[4-[4-cyano-4-(3-nitroanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The canonical SMILES for N-[[3-[4-[4-cyano-4-(3-nitroanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is CC(=S)NCC1CN(c2ccc(N3CCC(C#N)(Nc4cccc([N+](=O)[O-])c4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[3-[4-[4-cyano-4-(3-nitroanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The InChIKey is SLTKEJOMOHGOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O4S/c1-16(36)27-13-20-14-30(23(32)35-20)18-5-6-22(21(25)12-18)29-9-7-24(15-26,8-10-29)28-17-3-2-4-19(11-17)31(33)34/h2-6,11-12,20,28H,7-10,13-14H2,1H3,(H,27,36).

What are the key properties of N-[[3-[4-[4-cyano-4-(3-nitroanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

N-[[3-[4-[4-cyano-4-(3-nitroanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 512.57 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[4-cyano-4-(3-nitroanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 87543198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).