1-butyl-4-methyl-6-morpholin-4-yl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile

C24H32N4O3S2 — CID 5266251

About 1-butyl-4-methyl-6-morpholin-4-yl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile

1-butyl-4-methyl-6-morpholin-4-yl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (PubChem CID 5266251) has the molecular formula C24H32N4O3S2 and a molecular weight of 488.68 g/mol. Its IUPAC name is 1-butyl-4-methyl-6-morpholin-4-yl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-4-methyl-6-morpholin-4-yl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• PubChem CID: 5266251
• Molecular Formula: C24H32N4O3S2
• Molecular Weight: 488.68 g/mol
• Exact Mass: 488.19
• IUPAC Name: 1-butyl-4-methyl-6-morpholin-4-yl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• SMILES: CCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CCCC)c2N2CCOCC2)SC1=S
• InChI: InChI=1S/C24H32N4O3S2/c1-4-6-8-10-28-23(30)20(33-24(28)32)15-18-17(3)19(16-25)22(29)27(9-7-5-2)21(18)26-11-13-31-14-12-26/h15H,4-14H2,1-3H3
• InChIKey: AVRCNDIIQCJEBX-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.68
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 1-butyl-4-methyl-6-morpholin-4-yl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The IUPAC name of 1-butyl-4-methyl-6-morpholin-4-yl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (CID 5266251) is 1-butyl-4-methyl-6-morpholin-4-yl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 1-butyl-4-methyl-6-morpholin-4-yl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The canonical SMILES for 1-butyl-4-methyl-6-morpholin-4-yl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is CCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CCCC)c2N2CCOCC2)SC1=S.

What is the InChIKey of 1-butyl-4-methyl-6-morpholin-4-yl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The InChIKey is AVRCNDIIQCJEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S2/c1-4-6-8-10-28-23(30)20(33-24(28)32)15-18-17(3)19(16-25)22(29)27(9-7-5-2)21(18)26-11-13-31-14-12-26/h15H,4-14H2,1-3H3.

What are the key properties of 1-butyl-4-methyl-6-morpholin-4-yl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

1-butyl-4-methyl-6-morpholin-4-yl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile has a molecular weight of 488.68 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-4-methyl-6-morpholin-4-yl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 5266251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).