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

C29H33N5O2S2 — CID 23429199

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

6-(4-benzylpiperazin-1-yl)-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 23429199) has the molecular formula C29H33N5O2S2 and a molecular weight of 547.75 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-5-[(E)-(3-cyclopentyl-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-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 23429199
• Molecular Formula: C29H33N5O2S2
• Molecular Weight: 547.75 g/mol
• Exact Mass: 547.21
• IUPAC Name: 6-(4-benzylpiperazin-1-yl)-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N(C3CCCC3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C29H33N5O2S2/c1-3-33-26(32-15-13-31(14-16-32)19-21-9-5-4-6-10-21)23(20(2)24(18-30)27(33)35)17-25-28(36)34(29(37)38-25)22-11-7-8-12-22/h4-6,9-10,17,22H,3,7-8,11-16,19H2,1-2H3/b25-17+
• InChIKey: DJTRJIVMXKKABF-KOEQRZSOSA-N
• XLogP: 4.51
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.75
LogP ≤ 5	4.51
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-[(E)-(3-cyclopentyl-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-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (CID 23429199) is 6-(4-benzylpiperazin-1-yl)-5-[(E)-(3-cyclopentyl-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-[(E)-(3-cyclopentyl-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-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is CCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N(C3CCCC3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is DJTRJIVMXKKABF-KOEQRZSOSA-N. The full InChI is InChI=1S/C29H33N5O2S2/c1-3-33-26(32-15-13-31(14-16-32)19-21-9-5-4-6-10-21)23(20(2)24(18-30)27(33)35)17-25-28(36)34(29(37)38-25)22-11-7-8-12-22/h4-6,9-10,17,22H,3,7-8,11-16,19H2,1-2H3/b25-17+.

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

6-(4-benzylpiperazin-1-yl)-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 547.75 g/mol, XLogP of 4.51, 6 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-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 23429199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).