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

C33H42N4O2S2 — CID 6315792

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

6-(4-benzylpiperidin-1-yl)-1-ethyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 6315792) has the molecular formula C33H42N4O2S2 and a molecular weight of 590.86 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-1-ethyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperidin-1-yl)-1-ethyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
• PubChem CID: 6315792
• Molecular Formula: C33H42N4O2S2
• Molecular Weight: 590.86 g/mol
• Exact Mass: 590.27
• IUPAC Name: 6-(4-benzylpiperidin-1-yl)-1-ethyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
• SMILES: CCCCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CC)c2N2CCC(Cc3ccccc3)CC2)SC1=S
• InChI: InChI=1S/C33H42N4O2S2/c1-4-6-7-8-9-13-18-37-32(39)29(41-33(37)40)22-27-24(3)28(23-34)31(38)36(5-2)30(27)35-19-16-26(17-20-35)21-25-14-11-10-12-15-25/h10-12,14-15,22,26H,4-9,13,16-21H2,1-3H3/b29-22-
• InChIKey: SYGMFYQMSCEWKP-IADYIPOJSA-N
• XLogP: 7.07
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.86
LogP ≤ 5	7.07
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': '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 6-(4-benzylpiperidin-1-yl)-1-ethyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(4-benzylpiperidin-1-yl)-1-ethyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile (CID 6315792) is 6-(4-benzylpiperidin-1-yl)-1-ethyl-4-methyl-5-[(Z)-(3-octyl-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-ethyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-1-ethyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile is CCCCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CC)c2N2CCC(Cc3ccccc3)CC2)SC1=S.

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

The InChIKey is SYGMFYQMSCEWKP-IADYIPOJSA-N. The full InChI is InChI=1S/C33H42N4O2S2/c1-4-6-7-8-9-13-18-37-32(39)29(41-33(37)40)22-27-24(3)28(23-34)31(38)36(5-2)30(27)35-19-16-26(17-20-35)21-25-14-11-10-12-15-25/h10-12,14-15,22,26H,4-9,13,16-21H2,1-3H3/b29-22-.

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

6-(4-benzylpiperidin-1-yl)-1-ethyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 590.86 g/mol, XLogP of 7.07, 12 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-ethyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6315792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).