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

C28H33N5O2S2 — CID 6315816

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

6-(4-benzylpiperazin-1-yl)-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 6315816) has the molecular formula C28H33N5O2S2 and a molecular weight of 535.74 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperazin-1-yl)-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 6315816
• Molecular Formula: C28H33N5O2S2
• Molecular Weight: 535.74 g/mol
• Exact Mass: 535.21
• IUPAC Name: 6-(4-benzylpiperazin-1-yl)-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CC)c2N2CCN(Cc3ccccc3)CC2)SC1=S
• InChI: InChI=1S/C28H33N5O2S2/c1-4-6-12-33-27(35)24(37-28(33)36)17-22-20(3)23(18-29)26(34)32(5-2)25(22)31-15-13-30(14-16-31)19-21-10-8-7-9-11-21/h7-11,17H,4-6,12-16,19H2,1-3H3/b24-17-
• InChIKey: UNYQLJWSXCXKRA-ULJHMMPZSA-N
• XLogP: 4.37
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.74
LogP ≤ 5	4.37
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': '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-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(4-benzylpiperazin-1-yl)-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (CID 6315816) is 6-(4-benzylpiperazin-1-yl)-5-[(Z)-(3-butyl-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-benzylpiperazin-1-yl)-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is CCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CC)c2N2CCN(Cc3ccccc3)CC2)SC1=S.

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

The InChIKey is UNYQLJWSXCXKRA-ULJHMMPZSA-N. The full InChI is InChI=1S/C28H33N5O2S2/c1-4-6-12-33-27(35)24(37-28(33)36)17-22-20(3)23(18-29)26(34)32(5-2)25(22)31-15-13-30(14-16-31)19-21-10-8-7-9-11-21/h7-11,17H,4-6,12-16,19H2,1-3H3/b24-17-.

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

6-(4-benzylpiperazin-1-yl)-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 535.74 g/mol, XLogP of 4.37, 8 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-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6315816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).