6-[butyl(methyl)amino]-1,4-dimethyl-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile

C25H28N4O2S2 — CID 3349889

About 6-[butyl(methyl)amino]-1,4-dimethyl-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile

6-[butyl(methyl)amino]-1,4-dimethyl-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (PubChem CID 3349889) has the molecular formula C25H28N4O2S2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 6-[butyl(methyl)amino]-1,4-dimethyl-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[butyl(methyl)amino]-1,4-dimethyl-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• PubChem CID: 3349889
• Molecular Formula: C25H28N4O2S2
• Molecular Weight: 480.66 g/mol
• Exact Mass: 480.17
• IUPAC Name: 6-[butyl(methyl)amino]-1,4-dimethyl-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• SMILES: CCCCN(C)c1c(C=C2SC(=S)N(CCc3ccccc3)C2=O)c(C)c(C#N)c(=O)n1C
• InChI: InChI=1S/C25H28N4O2S2/c1-5-6-13-27(3)22-19(17(2)20(16-26)23(30)28(22)4)15-21-24(31)29(25(32)33-21)14-12-18-10-8-7-9-11-18/h7-11,15H,5-6,12-14H2,1-4H3
• InChIKey: YNPQDVBUJHGFBM-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.66
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 6-[butyl(methyl)amino]-1,4-dimethyl-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[butyl(methyl)amino]-1,4-dimethyl-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (CID 3349889) is 6-[butyl(methyl)amino]-1,4-dimethyl-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[butyl(methyl)amino]-1,4-dimethyl-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is CCCCN(C)c1c(C=C2SC(=S)N(CCc3ccccc3)C2=O)c(C)c(C#N)c(=O)n1C.

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

The InChIKey is YNPQDVBUJHGFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S2/c1-5-6-13-27(3)22-19(17(2)20(16-26)23(30)28(22)4)15-21-24(31)29(25(32)33-21)14-12-18-10-8-7-9-11-18/h7-11,15H,5-6,12-14H2,1-4H3.

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

6-[butyl(methyl)amino]-1,4-dimethyl-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile has a molecular weight of 480.66 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[butyl(methyl)amino]-1,4-dimethyl-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 3349889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).