6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile

C32H38N4O3S2 — CID 6317624

About 6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile

6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (PubChem CID 6317624) has the molecular formula C32H38N4O3S2 and a molecular weight of 590.82 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• PubChem CID: 6317624
• Molecular Formula: C32H38N4O3S2
• Molecular Weight: 590.82 g/mol
• Exact Mass: 590.24
• IUPAC Name: 6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCC(Cc3ccccc3)CC2)c(/C=C2\SC(=S)N(CC3CCCO3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C32H38N4O3S2/c1-3-4-14-35-29(34-15-12-24(13-16-34)18-23-9-6-5-7-10-23)26(22(2)27(20-33)30(35)37)19-28-31(38)36(32(40)41-28)21-25-11-8-17-39-25/h5-7,9-10,19,24-25H,3-4,8,11-18,21H2,1-2H3/b28-19-
• InChIKey: OOICOUXDLXQZTR-USHMODERSA-N
• XLogP: 5.67
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.82
LogP ≤ 5	5.67
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-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

The IUPAC name of 6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (CID 6317624) is 6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is CCCCn1c(N2CCC(Cc3ccccc3)CC2)c(/C=C2\SC(=S)N(CC3CCCO3)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

The InChIKey is OOICOUXDLXQZTR-USHMODERSA-N. The full InChI is InChI=1S/C32H38N4O3S2/c1-3-4-14-35-29(34-15-12-24(13-16-34)18-23-9-6-5-7-10-23)26(22(2)27(20-33)30(35)37)19-28-31(38)36(32(40)41-28)21-25-11-8-17-39-25/h5-7,9-10,19,24-25H,3-4,8,11-18,21H2,1-2H3/b28-19-.

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

6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile has a molecular weight of 590.82 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 6317624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).