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

C26H36N4O3S2 — CID 6317472

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

1-butyl-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile (PubChem CID 6317472) has the molecular formula C26H36N4O3S2 and a molecular weight of 516.73 g/mol. Its IUPAC name is 1-butyl-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
• PubChem CID: 6317472
• Molecular Formula: C26H36N4O3S2
• Molecular Weight: 516.73 g/mol
• Exact Mass: 516.22
• IUPAC Name: 1-butyl-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCC(C)CC2)c(/C=C2\SC(=S)N(CCCOCC)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C26H36N4O3S2/c1-5-7-11-29-23(28-13-9-18(3)10-14-28)20(19(4)21(17-27)24(29)31)16-22-25(32)30(26(34)35-22)12-8-15-33-6-2/h16,18H,5-15H2,1-4H3/b22-16-
• InChIKey: YDDYTNXLVLMNJM-JWGURIENSA-N
• XLogP: 4.69
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.73
LogP ≤ 5	4.69
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': 'Aliphatic_long_chain', '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-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-butyl-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile (CID 6317472) is 1-butyl-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile is CCCCn1c(N2CCC(C)CC2)c(/C=C2\SC(=S)N(CCCOCC)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is YDDYTNXLVLMNJM-JWGURIENSA-N. The full InChI is InChI=1S/C26H36N4O3S2/c1-5-7-11-29-23(28-13-9-18(3)10-14-28)20(19(4)21(17-27)24(29)31)16-22-25(32)30(26(34)35-22)12-8-15-33-6-2/h16,18H,5-15H2,1-4H3/b22-16-.

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

1-butyl-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile has a molecular weight of 516.73 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6317472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).