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

C32H33N5O2S2 — CID 23429187

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

6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (PubChem CID 23429187) has the molecular formula C32H33N5O2S2 and a molecular weight of 583.78 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• PubChem CID: 23429187
• Molecular Formula: C32H33N5O2S2
• Molecular Weight: 583.78 g/mol
• Exact Mass: 583.21
• IUPAC Name: 6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• SMILES: CCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N(C(C)c3ccccc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C32H33N5O2S2/c1-4-36-29(35-17-15-34(16-18-35)21-24-11-7-5-8-12-24)26(22(2)27(20-33)30(36)38)19-28-31(39)37(32(40)41-28)23(3)25-13-9-6-10-14-25/h5-14,19,23H,4,15-18,21H2,1-3H3/b28-19+
• InChIKey: SMFIOOXERRNXOQ-TURZUDJPSA-N
• XLogP: 5.33
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.78
LogP ≤ 5	5.33
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)-1-ethyl-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

The IUPAC name of 6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (CID 23429187) is 6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is CCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N(C(C)c3ccccc3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is SMFIOOXERRNXOQ-TURZUDJPSA-N. The full InChI is InChI=1S/C32H33N5O2S2/c1-4-36-29(35-17-15-34(16-18-35)21-24-11-7-5-8-12-24)26(22(2)27(20-33)30(36)38)19-28-31(39)37(32(40)41-28)23(3)25-13-9-6-10-14-25/h5-14,19,23H,4,15-18,21H2,1-3H3/b28-19+.

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

6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile has a molecular weight of 583.78 g/mol, XLogP of 5.33, 7 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)-1-ethyl-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 23429187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).