1-butyl-6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile

C31H38N4O3S2 — CID 6317807

About 1-butyl-6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile

1-butyl-6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 6317807) has the molecular formula C31H38N4O3S2 and a molecular weight of 578.80 g/mol. Its IUPAC name is 1-butyl-6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 6317807
• Molecular Formula: C31H38N4O3S2
• Molecular Weight: 578.80 g/mol
• Exact Mass: 578.24
• IUPAC Name: 1-butyl-6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CC(C)CC(C)C2)c(/C=C2\SC(=S)N(CCc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C31H38N4O3S2/c1-6-7-13-34-28(33-18-20(2)15-21(3)19-33)25(22(4)26(17-32)29(34)36)16-27-30(37)35(31(39)40-27)14-12-23-8-10-24(38-5)11-9-23/h8-11,16,20-21H,6-7,12-15,18-19H2,1-5H3/b27-16-
• InChIKey: YHEQXVWDZPHMNY-YUMHPJSZSA-N
• XLogP: 5.76
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.80
LogP ≤ 5	5.76
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-butyl-6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-butyl-6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 6317807) is 1-butyl-6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCn1c(N2CC(C)CC(C)C2)c(/C=C2\SC(=S)N(CCc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is YHEQXVWDZPHMNY-YUMHPJSZSA-N. The full InChI is InChI=1S/C31H38N4O3S2/c1-6-7-13-34-28(33-18-20(2)15-21(3)19-33)25(22(4)26(17-32)29(34)36)16-27-30(37)35(31(39)40-27)14-12-23-8-10-24(38-5)11-9-23/h8-11,16,20-21H,6-7,12-15,18-19H2,1-5H3/b27-16-.

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

1-butyl-6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 578.80 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6317807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).