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

C32H32N4O2S2 — CID 6315256

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

6-(4-benzylpiperidin-1-yl)-1,4-dimethyl-5-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 6315256) has the molecular formula C32H32N4O2S2 and a molecular weight of 568.77 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-1,4-dimethyl-5-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperidin-1-yl)-1,4-dimethyl-5-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
• PubChem CID: 6315256
• Molecular Formula: C32H32N4O2S2
• Molecular Weight: 568.77 g/mol
• Exact Mass: 568.20
• IUPAC Name: 6-(4-benzylpiperidin-1-yl)-1,4-dimethyl-5-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
• SMILES: Cc1ccc(CN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3CCC(Cc4ccccc4)CC3)SC2=S)cc1
• InChI: InChI=1S/C32H32N4O2S2/c1-21-9-11-25(12-10-21)20-36-31(38)28(40-32(36)39)18-26-22(2)27(19-33)30(37)34(3)29(26)35-15-13-24(14-16-35)17-23-7-5-4-6-8-23/h4-12,18,24H,13-17,20H2,1-3H3/b28-18-
• InChIKey: TWLLBYFNWDMSMS-VEILYXNESA-N
• XLogP: 5.73
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.77
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-1,4-dimethyl-5-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(4-benzylpiperidin-1-yl)-1,4-dimethyl-5-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile (CID 6315256) is 6-(4-benzylpiperidin-1-yl)-1,4-dimethyl-5-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-1,4-dimethyl-5-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile is Cc1ccc(CN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3CCC(Cc4ccccc4)CC3)SC2=S)cc1.

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

The InChIKey is TWLLBYFNWDMSMS-VEILYXNESA-N. The full InChI is InChI=1S/C32H32N4O2S2/c1-21-9-11-25(12-10-21)20-36-31(38)28(40-32(36)39)18-26-22(2)27(19-33)30(37)34(3)29(26)35-15-13-24(14-16-35)17-23-7-5-4-6-8-23/h4-12,18,24H,13-17,20H2,1-3H3/b28-18-.

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

6-(4-benzylpiperidin-1-yl)-1,4-dimethyl-5-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 568.77 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-benzylpiperidin-1-yl)-1,4-dimethyl-5-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6315256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).