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

C34H36N4O2S2 — CID 5265684

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

6-(4-benzylpiperidin-1-yl)-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 5265684) has the molecular formula C34H36N4O2S2 and a molecular weight of 596.82 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperidin-1-yl)-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 5265684
• Molecular Formula: C34H36N4O2S2
• Molecular Weight: 596.82 g/mol
• Exact Mass: 596.23
• IUPAC Name: 6-(4-benzylpiperidin-1-yl)-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CCC(Cc3ccccc3)CC2)c(C=C2SC(=S)N(Cc3ccc(C)cc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C34H36N4O2S2/c1-4-16-37-31(36-17-14-26(15-18-36)19-25-8-6-5-7-9-25)28(24(3)29(21-35)32(37)39)20-30-33(40)38(34(41)42-30)22-27-12-10-23(2)11-13-27/h5-13,20,26H,4,14-19,22H2,1-3H3
• InChIKey: VUWOYBJGHUFPFJ-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.82
LogP ≤ 5	6.61
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)-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 6-(4-benzylpiperidin-1-yl)-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile (CID 5265684) is 6-(4-benzylpiperidin-1-yl)-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile is CCCn1c(N2CCC(Cc3ccccc3)CC2)c(C=C2SC(=S)N(Cc3ccc(C)cc3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is VUWOYBJGHUFPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O2S2/c1-4-16-37-31(36-17-14-26(15-18-36)19-25-8-6-5-7-9-25)28(24(3)29(21-35)32(37)39)20-30-33(40)38(34(41)42-30)22-27-12-10-23(2)11-13-27/h5-13,20,26H,4,14-19,22H2,1-3H3.

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

6-(4-benzylpiperidin-1-yl)-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 596.82 g/mol, XLogP of 6.61, 8 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)-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 5265684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).