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

C24H30N4O3S2 — CID 5267138

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

1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (PubChem CID 5267138) has the molecular formula C24H30N4O3S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• PubChem CID: 5267138
• Molecular Formula: C24H30N4O3S2
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.18
• IUPAC Name: 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• SMILES: C=CCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CCCC)c2N2CC(C)OC(C)C2)SC1=S
• InChI: InChI=1S/C24H30N4O3S2/c1-6-8-10-27-21(26-13-15(3)31-16(4)14-26)18(17(5)19(12-25)22(27)29)11-20-23(30)28(9-7-2)24(32)33-20/h7,11,15-16H,2,6,8-10,13-14H2,1,3-5H3
• InChIKey: CYKWIMITAOHLHJ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	3.83
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': 'isolated_alkene', '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-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The IUPAC name of 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (CID 5267138) is 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is C=CCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CCCC)c2N2CC(C)OC(C)C2)SC1=S.

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

The InChIKey is CYKWIMITAOHLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S2/c1-6-8-10-27-21(26-13-15(3)31-16(4)14-26)18(17(5)19(12-25)22(27)29)11-20-23(30)28(9-7-2)24(32)33-20/h7,11,15-16H,2,6,8-10,13-14H2,1,3-5H3.

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

1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile has a molecular weight of 486.66 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 5267138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).