6-(azepan-1-yl)-1-butyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile

C29H34N4O2S2 — CID 5267124

About 6-(azepan-1-yl)-1-butyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile

6-(azepan-1-yl)-1-butyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 5267124) has the molecular formula C29H34N4O2S2 and a molecular weight of 534.75 g/mol. Its IUPAC name is 6-(azepan-1-yl)-1-butyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(azepan-1-yl)-1-butyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
• PubChem CID: 5267124
• Molecular Formula: C29H34N4O2S2
• Molecular Weight: 534.75 g/mol
• Exact Mass: 534.21
• IUPAC Name: 6-(azepan-1-yl)-1-butyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCCCCC2)c(C=C2SC(=S)N(Cc3ccc(C)cc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C29H34N4O2S2/c1-4-5-16-32-26(31-14-8-6-7-9-15-31)23(21(3)24(18-30)27(32)34)17-25-28(35)33(29(36)37-25)19-22-12-10-20(2)11-13-22/h10-13,17H,4-9,14-16,19H2,1-3H3
• InChIKey: RIABFSFDOJIMLX-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.75
LogP ≤ 5	5.92
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-(azepan-1-yl)-1-butyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(azepan-1-yl)-1-butyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile (CID 5267124) is 6-(azepan-1-yl)-1-butyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-(azepan-1-yl)-1-butyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile is CCCCn1c(N2CCCCCC2)c(C=C2SC(=S)N(Cc3ccc(C)cc3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is RIABFSFDOJIMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2S2/c1-4-5-16-32-26(31-14-8-6-7-9-15-31)23(21(3)24(18-30)27(32)34)17-25-28(35)33(29(36)37-25)19-22-12-10-20(2)11-13-22/h10-13,17H,4-9,14-16,19H2,1-3H3.

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

6-(azepan-1-yl)-1-butyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 534.75 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azepan-1-yl)-1-butyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 5267124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).