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

C37H50N4O2S2 — CID 5264789

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

6-(4-benzylpiperidin-1-yl)-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 5264789) has the molecular formula C37H50N4O2S2 and a molecular weight of 646.97 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperidin-1-yl)-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 5264789
• Molecular Formula: C37H50N4O2S2
• Molecular Weight: 646.97 g/mol
• Exact Mass: 646.34
• IUPAC Name: 6-(4-benzylpiperidin-1-yl)-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCCCCCCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2CCC(Cc3ccccc3)CC2)SC1=S
• InChI: InChI=1S/C37H50N4O2S2/c1-4-6-7-8-9-10-11-12-13-17-22-41-36(43)33(45-37(41)44)26-31-28(3)32(27-38)35(42)40(5-2)34(31)39-23-20-30(21-24-39)25-29-18-15-14-16-19-29/h14-16,18-19,26,30H,4-13,17,20-25H2,1-3H3
• InChIKey: QHRCPYQEQNNJRB-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.97
LogP ≤ 5	8.63
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)-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(4-benzylpiperidin-1-yl)-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (CID 5264789) is 6-(4-benzylpiperidin-1-yl)-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is CCCCCCCCCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2CCC(Cc3ccccc3)CC2)SC1=S.

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

The InChIKey is QHRCPYQEQNNJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N4O2S2/c1-4-6-7-8-9-10-11-12-13-17-22-41-36(43)33(45-37(41)44)26-31-28(3)32(27-38)35(42)40(5-2)34(31)39-23-20-30(21-24-39)25-29-18-15-14-16-19-29/h14-16,18-19,26,30H,4-13,17,20-25H2,1-3H3.

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

6-(4-benzylpiperidin-1-yl)-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 646.97 g/mol, XLogP of 8.63, 16 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)-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 5264789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).