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

C36H40N4O4S2 — CID 23429771

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

6-(4-benzylpiperidin-1-yl)-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 23429771) has the molecular formula C36H40N4O4S2 and a molecular weight of 656.87 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperidin-1-yl)-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 23429771
• Molecular Formula: C36H40N4O4S2
• Molecular Weight: 656.87 g/mol
• Exact Mass: 656.25
• IUPAC Name: 6-(4-benzylpiperidin-1-yl)-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CCC(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C36H40N4O4S2/c1-5-16-39-33(38-17-13-27(14-18-38)20-25-9-7-6-8-10-25)28(24(2)29(23-37)34(39)41)22-32-35(42)40(36(45)46-32)19-15-26-11-12-30(43-3)31(21-26)44-4/h6-12,21-22,27H,5,13-20H2,1-4H3/b32-22+
• InChIKey: APHYRNVIZHIFKQ-WEMUVCOSSA-N
• XLogP: 6.36
• TPSA: 87.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.87
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 6-(4-benzylpiperidin-1-yl)-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (CID 23429771) is 6-(4-benzylpiperidin-1-yl)-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is CCCn1c(N2CCC(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is APHYRNVIZHIFKQ-WEMUVCOSSA-N. The full InChI is InChI=1S/C36H40N4O4S2/c1-5-16-39-33(38-17-13-27(14-18-38)20-25-9-7-6-8-10-25)28(24(2)29(23-37)34(39)41)22-32-35(42)40(36(45)46-32)19-15-26-11-12-30(43-3)31(21-26)44-4/h6-12,21-22,27H,5,13-20H2,1-4H3/b32-22+.

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

6-(4-benzylpiperidin-1-yl)-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 656.87 g/mol, XLogP of 6.36, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-benzylpiperidin-1-yl)-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 23429771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).