1-ethyl-5-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile

C27H30N4O3S2 — CID 3357947

About 1-ethyl-5-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile

1-ethyl-5-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile (PubChem CID 3357947) has the molecular formula C27H30N4O3S2 and a molecular weight of 522.70 g/mol. Its IUPAC name is 1-ethyl-5-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-ethyl-5-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
• PubChem CID: 3357947
• Molecular Formula: C27H30N4O3S2
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.18
• IUPAC Name: 1-ethyl-5-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
• SMILES: CCn1c(N2CCCCC2)c(C=C2SC(=S)N(CCc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C27H30N4O3S2/c1-4-30-24(29-13-6-5-7-14-29)21(18(2)22(17-28)25(30)32)16-23-26(33)31(27(35)36-23)15-12-19-8-10-20(34-3)11-9-19/h8-11,16H,4-7,12-15H2,1-3H3
• InChIKey: YJPGZRVHTGHDEU-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	4.49
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile?

The IUPAC name of 1-ethyl-5-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile (CID 3357947) is 1-ethyl-5-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile.

What is the SMILES notation for 1-ethyl-5-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile?

The canonical SMILES for 1-ethyl-5-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile is CCn1c(N2CCCCC2)c(C=C2SC(=S)N(CCc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 1-ethyl-5-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile?

The InChIKey is YJPGZRVHTGHDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S2/c1-4-30-24(29-13-6-5-7-14-29)21(18(2)22(17-28)25(30)32)16-23-26(33)31(27(35)36-23)15-12-19-8-10-20(34-3)11-9-19/h8-11,16H,4-7,12-15H2,1-3H3.

What are the key properties of 1-ethyl-5-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile?

1-ethyl-5-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile has a molecular weight of 522.70 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-5-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 3357947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).