N-[[3-[4-[4-(1-cyano-2-morpholin-4-yl-2-sulfanylideneethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C24H28FN5O4S — CID 87954139

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

N-[[3-[4-[4-(1-cyano-2-morpholin-4-yl-2-sulfanylideneethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 87954139) has the molecular formula C24H28FN5O4S and a molecular weight of 501.58 g/mol. Its IUPAC name is N-[[3-[4-[4-(1-cyano-2-morpholin-4-yl-2-sulfanylideneethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[4-[4-(1-cyano-2-morpholin-4-yl-2-sulfanylideneethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 87954139
• Molecular Formula: C24H28FN5O4S
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.18
• IUPAC Name: N-[[3-[4-[4-(1-cyano-2-morpholin-4-yl-2-sulfanylideneethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CN(c2ccc(N3CCC(=C(C#N)C(=S)N4CCOCC4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C24H28FN5O4S/c1-16(31)27-14-19-15-30(24(32)34-19)18-2-3-22(21(25)12-18)28-6-4-17(5-7-28)20(13-26)23(35)29-8-10-33-11-9-29/h2-3,12,19H,4-11,14-15H2,1H3,(H,27,31)
• InChIKey: DQRYLVLOSXXQIK-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 98.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[3-[4-[4-(1-cyano-2-morpholin-4-yl-2-sulfanylideneethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 87954139) is N-[[3-[4-[4-(1-cyano-2-morpholin-4-yl-2-sulfanylideneethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

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

The canonical SMILES for N-[[3-[4-[4-(1-cyano-2-morpholin-4-yl-2-sulfanylideneethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NCC1CN(c2ccc(N3CCC(=C(C#N)C(=S)N4CCOCC4)CC3)c(F)c2)C(=O)O1.

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

The InChIKey is DQRYLVLOSXXQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O4S/c1-16(31)27-14-19-15-30(24(32)34-19)18-2-3-22(21(25)12-18)28-6-4-17(5-7-28)20(13-26)23(35)29-8-10-33-11-9-29/h2-3,12,19H,4-11,14-15H2,1H3,(H,27,31).

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

N-[[3-[4-[4-(1-cyano-2-morpholin-4-yl-2-sulfanylideneethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 501.58 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[4-(1-cyano-2-morpholin-4-yl-2-sulfanylideneethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 87954139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).