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

C29H34N4O3S2 — CID 5264955

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

6-(3,5-dimethylpiperidin-1-yl)-1-ethyl-5-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 5264955) has the molecular formula C29H34N4O3S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is 6-(3,5-dimethylpiperidin-1-yl)-1-ethyl-5-[[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: 6-(3,5-dimethylpiperidin-1-yl)-1-ethyl-5-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 5264955
• Molecular Formula: C29H34N4O3S2
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.21
• IUPAC Name: 6-(3,5-dimethylpiperidin-1-yl)-1-ethyl-5-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCn1c(N2CC(C)CC(C)C2)c(C=C2SC(=S)N(CCc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C29H34N4O3S2/c1-6-32-26(31-16-18(2)13-19(3)17-31)23(20(4)24(15-30)27(32)34)14-25-28(35)33(29(37)38-25)12-11-21-7-9-22(36-5)10-8-21/h7-10,14,18-19H,6,11-13,16-17H2,1-5H3
• InChIKey: QMTMOIQBCDXRCD-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.75
LogP ≤ 5	4.98
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)-1-ethyl-5-[[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 6-(3,5-dimethylpiperidin-1-yl)-1-ethyl-5-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 5264955) is 6-(3,5-dimethylpiperidin-1-yl)-1-ethyl-5-[[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 6-(3,5-dimethylpiperidin-1-yl)-1-ethyl-5-[[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 6-(3,5-dimethylpiperidin-1-yl)-1-ethyl-5-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is CCn1c(N2CC(C)CC(C)C2)c(C=C2SC(=S)N(CCc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is QMTMOIQBCDXRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S2/c1-6-32-26(31-16-18(2)13-19(3)17-31)23(20(4)24(15-30)27(32)34)14-25-28(35)33(29(37)38-25)12-11-21-7-9-22(36-5)10-8-21/h7-10,14,18-19H,6,11-13,16-17H2,1-5H3.

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

6-(3,5-dimethylpiperidin-1-yl)-1-ethyl-5-[[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 550.75 g/mol, XLogP of 4.98, 7 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)-1-ethyl-5-[[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 5264955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).