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

C27H36N4O2S2 — CID 23430760

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

6-(azepan-1-yl)-1-butyl-5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 23430760) has the molecular formula C27H36N4O2S2 and a molecular weight of 512.75 g/mol. Its IUPAC name is 6-(azepan-1-yl)-1-butyl-5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(azepan-1-yl)-1-butyl-5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 23430760
• Molecular Formula: C27H36N4O2S2
• Molecular Weight: 512.75 g/mol
• Exact Mass: 512.23
• IUPAC Name: 6-(azepan-1-yl)-1-butyl-5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCCCCC2)c(/C=C2/SC(=S)N(C3CCCCC3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C27H36N4O2S2/c1-3-4-16-30-24(29-14-10-5-6-11-15-29)21(19(2)22(18-28)25(30)32)17-23-26(33)31(27(34)35-23)20-12-8-7-9-13-20/h17,20H,3-16H2,1-2H3/b23-17+
• InChIKey: UYYORLSCTLODGS-HAVVHWLPSA-N
• XLogP: 5.74
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.75
LogP ≤ 5	5.74
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-5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(azepan-1-yl)-1-butyl-5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 23430760) is 6-(azepan-1-yl)-1-butyl-5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-(azepan-1-yl)-1-butyl-5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCn1c(N2CCCCCC2)c(/C=C2/SC(=S)N(C3CCCCC3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is UYYORLSCTLODGS-HAVVHWLPSA-N. The full InChI is InChI=1S/C27H36N4O2S2/c1-3-4-16-30-24(29-14-10-5-6-11-15-29)21(19(2)22(18-28)25(30)32)17-23-26(33)31(27(34)35-23)20-12-8-7-9-13-20/h17,20H,3-16H2,1-2H3/b23-17+.

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

6-(azepan-1-yl)-1-butyl-5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 512.75 g/mol, XLogP of 5.74, 6 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-5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 23430760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).