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

C35H47N5O2S2 — CID 5264276

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

6-(4-benzylpiperazin-1-yl)-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 5264276) has the molecular formula C35H47N5O2S2 and a molecular weight of 633.93 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperazin-1-yl)-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 5264276
• Molecular Formula: C35H47N5O2S2
• Molecular Weight: 633.93 g/mol
• Exact Mass: 633.32
• IUPAC Name: 6-(4-benzylpiperazin-1-yl)-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCCCCCCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCN(Cc3ccccc3)CC2)SC1=S
• InChI: InChI=1S/C35H47N5O2S2/c1-4-5-6-7-8-9-10-11-12-16-19-40-34(42)31(44-35(40)43)24-29-27(2)30(25-36)33(41)37(3)32(29)39-22-20-38(21-23-39)26-28-17-14-13-15-18-28/h13-15,17-18,24H,4-12,16,19-23,26H2,1-3H3
• InChIKey: ZUPIDPVWFIDMIF-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.93
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 6-(4-benzylpiperazin-1-yl)-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 5264276) is 6-(4-benzylpiperazin-1-yl)-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is CCCCCCCCCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCN(Cc3ccccc3)CC2)SC1=S.

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

The InChIKey is ZUPIDPVWFIDMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O2S2/c1-4-5-6-7-8-9-10-11-12-16-19-40-34(42)31(44-35(40)43)24-29-27(2)30(25-36)33(41)37(3)32(29)39-22-20-38(21-23-39)26-28-17-14-13-15-18-28/h13-15,17-18,24H,4-12,16,19-23,26H2,1-3H3.

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

6-(4-benzylpiperazin-1-yl)-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 633.93 g/mol, XLogP of 7.01, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-benzylpiperazin-1-yl)-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 5264276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).