ethyl 1-[1-butyl-5-cyano-4-methyl-6-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-3-carboxylate

C28H38N4O4S2 — CID 5266816

About ethyl 1-[1-butyl-5-cyano-4-methyl-6-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-3-carboxylate

ethyl 1-[1-butyl-5-cyano-4-methyl-6-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-3-carboxylate (PubChem CID 5266816) has the molecular formula C28H38N4O4S2 and a molecular weight of 558.77 g/mol. Its IUPAC name is ethyl 1-[1-butyl-5-cyano-4-methyl-6-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[1-butyl-5-cyano-4-methyl-6-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-3-carboxylate
• PubChem CID: 5266816
• Molecular Formula: C28H38N4O4S2
• Molecular Weight: 558.77 g/mol
• Exact Mass: 558.23
• IUPAC Name: ethyl 1-[1-butyl-5-cyano-4-methyl-6-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-3-carboxylate
• SMILES: CCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CCCC)c2N2CCCC(C(=O)OCC)C2)SC1=S
• InChI: InChI=1S/C28H38N4O4S2/c1-5-8-10-15-32-26(34)23(38-28(32)37)16-21-19(4)22(17-29)25(33)31(14-9-6-2)24(21)30-13-11-12-20(18-30)27(35)36-7-3/h16,20H,5-15,18H2,1-4H3
• InChIKey: QKGQHWCWYSCDKS-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 95.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.77
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 ethyl 1-[1-butyl-5-cyano-4-methyl-6-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[1-butyl-5-cyano-4-methyl-6-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-3-carboxylate (CID 5266816) is ethyl 1-[1-butyl-5-cyano-4-methyl-6-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[1-butyl-5-cyano-4-methyl-6-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[1-butyl-5-cyano-4-methyl-6-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-3-carboxylate is CCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CCCC)c2N2CCCC(C(=O)OCC)C2)SC1=S.

What is the InChIKey of ethyl 1-[1-butyl-5-cyano-4-methyl-6-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-3-carboxylate?

The InChIKey is QKGQHWCWYSCDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4S2/c1-5-8-10-15-32-26(34)23(38-28(32)37)16-21-19(4)22(17-29)25(33)31(14-9-6-2)24(21)30-13-11-12-20(18-30)27(35)36-7-3/h16,20H,5-15,18H2,1-4H3.

What are the key properties of ethyl 1-[1-butyl-5-cyano-4-methyl-6-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-3-carboxylate?

ethyl 1-[1-butyl-5-cyano-4-methyl-6-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-3-carboxylate has a molecular weight of 558.77 g/mol, XLogP of 5.00, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[1-butyl-5-cyano-4-methyl-6-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-3-carboxylate is sourced from PubChem (CID 5266816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).