5-(4-benzylpiperazin-1-yl)-2-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-oxazole-4-carbonitrile

C22H21N5O2S2 — CID 18817768

About 5-(4-benzylpiperazin-1-yl)-2-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-oxazole-4-carbonitrile

5-(4-benzylpiperazin-1-yl)-2-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-oxazole-4-carbonitrile (PubChem CID 18817768) has the molecular formula C22H21N5O2S2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)-2-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-(4-benzylpiperazin-1-yl)-2-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-oxazole-4-carbonitrile
• PubChem CID: 18817768
• Molecular Formula: C22H21N5O2S2
• Molecular Weight: 451.58 g/mol
• Exact Mass: 451.11
• IUPAC Name: 5-(4-benzylpiperazin-1-yl)-2-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-oxazole-4-carbonitrile
• SMILES: C=CCN1C(=O)/C(=C\c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)SC1=S
• InChI: InChI=1S/C22H21N5O2S2/c1-2-8-27-20(28)18(31-22(27)30)13-19-24-17(14-23)21(29-19)26-11-9-25(10-12-26)15-16-6-4-3-5-7-16/h2-7,13H,1,8-12,15H2/b18-13+
• InChIKey: ZWPDHYJCGQSIOX-QGOAFFKASA-N
• XLogP: 3.26
• TPSA: 76.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.58
LogP ≤ 5	3.26
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': 'isolated_alkene', '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 5-(4-benzylpiperazin-1-yl)-2-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-oxazole-4-carbonitrile?

The IUPAC name of 5-(4-benzylpiperazin-1-yl)-2-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-oxazole-4-carbonitrile (CID 18817768) is 5-(4-benzylpiperazin-1-yl)-2-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)-2-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 5-(4-benzylpiperazin-1-yl)-2-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-oxazole-4-carbonitrile is C=CCN1C(=O)/C(=C\c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)SC1=S.

What is the InChIKey of 5-(4-benzylpiperazin-1-yl)-2-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-oxazole-4-carbonitrile?

The InChIKey is ZWPDHYJCGQSIOX-QGOAFFKASA-N. The full InChI is InChI=1S/C22H21N5O2S2/c1-2-8-27-20(28)18(31-22(27)30)13-19-24-17(14-23)21(29-19)26-11-9-25(10-12-26)15-16-6-4-3-5-7-16/h2-7,13H,1,8-12,15H2/b18-13+.

What are the key properties of 5-(4-benzylpiperazin-1-yl)-2-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-oxazole-4-carbonitrile?

5-(4-benzylpiperazin-1-yl)-2-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 451.58 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-benzylpiperazin-1-yl)-2-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 18817768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).