2-(4-benzylpiperazin-1-yl)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one

C33H32ClN5O2S — CID 5062080

About 2-(4-benzylpiperazin-1-yl)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one

2-(4-benzylpiperazin-1-yl)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 5062080) has the molecular formula C33H32ClN5O2S and a molecular weight of 598.17 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 2-(4-benzylpiperazin-1-yl)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 5062080
• Molecular Formula: C33H32ClN5O2S
• Molecular Weight: 598.17 g/mol
• Exact Mass: 597.20
• IUPAC Name: 2-(4-benzylpiperazin-1-yl)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1Cl
• InChI: InChI=1S/C33H32ClN5O2S/c1-2-19-41-29-14-13-25(20-28(29)34)31-26(23-39(36-31)27-11-7-4-8-12-27)21-30-32(40)35-33(42-30)38-17-15-37(16-18-38)22-24-9-5-3-6-10-24/h3-14,20-21,23H,2,15-19,22H2,1H3
• InChIKey: QXDWMRRIRLHDST-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 62.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.17
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (CID 5062080) is 2-(4-benzylpiperazin-1-yl)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?

The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1Cl.

What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?

The InChIKey is QXDWMRRIRLHDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN5O2S/c1-2-19-41-29-14-13-25(20-28(29)34)31-26(23-39(36-31)27-11-7-4-8-12-27)21-30-32(40)35-33(42-30)38-17-15-37(16-18-38)22-24-9-5-3-6-10-24/h3-14,20-21,23H,2,15-19,22H2,1H3.

What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?

2-(4-benzylpiperazin-1-yl)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 598.17 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperazin-1-yl)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 5062080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).