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

C28H32N4O3S2 — CID 6197441

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

6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 6197441) has the molecular formula C28H32N4O3S2 and a molecular weight of 536.72 g/mol. Its IUPAC name is 6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 6197441
• Molecular Formula: C28H32N4O3S2
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.19
• IUPAC Name: 6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• SMILES: COc1ccc(CCN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3CC(C)CC(C)C3)SC2=S)cc1
• InChI: InChI=1S/C28H32N4O3S2/c1-17-12-18(2)16-31(15-17)25-22(19(3)23(14-29)26(33)30(25)4)13-24-27(34)32(28(36)37-24)11-10-20-6-8-21(35-5)9-7-20/h6-9,13,17-18H,10-12,15-16H2,1-5H3/b24-13-
• InChIKey: FLCUIPKQGQVCDB-CFRMEGHHSA-N
• XLogP: 4.50
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	4.50
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 6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 6197441) is 6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is COc1ccc(CCN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3CC(C)CC(C)C3)SC2=S)cc1.

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

The InChIKey is FLCUIPKQGQVCDB-CFRMEGHHSA-N. The full InChI is InChI=1S/C28H32N4O3S2/c1-17-12-18(2)16-31(15-17)25-22(19(3)23(14-29)26(33)30(25)4)13-24-27(34)32(28(36)37-24)11-10-20-6-8-21(35-5)9-7-20/h6-9,13,17-18H,10-12,15-16H2,1-5H3/b24-13-.

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

6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 536.72 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6197441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).