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

C26H34N4O4S2 — CID 5266795

About ethyl 1-[1-butyl-5-cyano-4-methyl-6-oxo-3-[(4-oxo-3-propyl-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-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-3-carboxylate (PubChem CID 5266795) has the molecular formula C26H34N4O4S2 and a molecular weight of 530.72 g/mol. Its IUPAC name is ethyl 1-[1-butyl-5-cyano-4-methyl-6-oxo-3-[(4-oxo-3-propyl-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-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-3-carboxylate
• PubChem CID: 5266795
• Molecular Formula: C26H34N4O4S2
• Molecular Weight: 530.72 g/mol
• Exact Mass: 530.20
• IUPAC Name: ethyl 1-[1-butyl-5-cyano-4-methyl-6-oxo-3-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-3-carboxylate
• SMILES: CCCCn1c(N2CCCC(C(=O)OCC)C2)c(C=C2SC(=S)N(CCC)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C26H34N4O4S2/c1-5-8-13-29-22(28-12-9-10-18(16-28)25(33)34-7-3)19(17(4)20(15-27)23(29)31)14-21-24(32)30(11-6-2)26(35)36-21/h14,18H,5-13,16H2,1-4H3
• InChIKey: SVEMDUGUQAALHP-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 95.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.72
LogP ≤ 5	4.22
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': '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-propyl-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-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-3-carboxylate (CID 5266795) is ethyl 1-[1-butyl-5-cyano-4-methyl-6-oxo-3-[(4-oxo-3-propyl-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-propyl-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-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-3-carboxylate is CCCCn1c(N2CCCC(C(=O)OCC)C2)c(C=C2SC(=S)N(CCC)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is SVEMDUGUQAALHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S2/c1-5-8-13-29-22(28-12-9-10-18(16-28)25(33)34-7-3)19(17(4)20(15-27)23(29)31)14-21-24(32)30(11-6-2)26(35)36-21/h14,18H,5-13,16H2,1-4H3.

What are the key properties of ethyl 1-[1-butyl-5-cyano-4-methyl-6-oxo-3-[(4-oxo-3-propyl-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-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-3-carboxylate has a molecular weight of 530.72 g/mol, XLogP of 4.22, 9 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-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-3-carboxylate is sourced from PubChem (CID 5266795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).