4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[4-[2-tri(propan-2-yl)silylethynyl]hexa-1,3,5-trien-2-yl]-1,3-thiazol-2-yl]benzamide

C34H48N4OSSi — CID 123558480

About 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[4-[2-tri(propan-2-yl)silylethynyl]hexa-1,3,5-trien-2-yl]-1,3-thiazol-2-yl]benzamide

4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[4-[2-tri(propan-2-yl)silylethynyl]hexa-1,3,5-trien-2-yl]-1,3-thiazol-2-yl]benzamide (PubChem CID 123558480) has the molecular formula C34H48N4OSSi and a molecular weight of 588.94 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[4-[2-tri(propan-2-yl)silylethynyl]hexa-1,3,5-trien-2-yl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[4-[2-tri(propan-2-yl)silylethynyl]hexa-1,3,5-trien-2-yl]-1,3-thiazol-2-yl]benzamide
• PubChem CID: 123558480
• Molecular Formula: C34H48N4OSSi
• Molecular Weight: 588.94 g/mol
• Exact Mass: 588.33
• IUPAC Name: 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[4-[2-tri(propan-2-yl)silylethynyl]hexa-1,3,5-trien-2-yl]-1,3-thiazol-2-yl]benzamide
• SMILES: C=CC(C#C[Si](C(C)C)(C(C)C)C(C)C)=CC(=C)c1csc(NC(=O)c2ccc(CN3CCN(CC)CC3)cc2)n1
• InChI: InChI=1S/C34H48N4OSSi/c1-10-29(16-21-41(25(3)4,26(5)6)27(7)8)22-28(9)32-24-40-34(35-32)36-33(39)31-14-12-30(13-15-31)23-38-19-17-37(11-2)18-20-38/h10,12-15,22,24-27H,1,9,11,17-20,23H2,2-8H3,(H,35,36,39)
• InChIKey: DZNMURMMWRYYLG-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.94
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[4-[2-tri(propan-2-yl)silylethynyl]hexa-1,3,5-trien-2-yl]-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[4-[2-tri(propan-2-yl)silylethynyl]hexa-1,3,5-trien-2-yl]-1,3-thiazol-2-yl]benzamide (CID 123558480) is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[4-[2-tri(propan-2-yl)silylethynyl]hexa-1,3,5-trien-2-yl]-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[4-[2-tri(propan-2-yl)silylethynyl]hexa-1,3,5-trien-2-yl]-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[4-[2-tri(propan-2-yl)silylethynyl]hexa-1,3,5-trien-2-yl]-1,3-thiazol-2-yl]benzamide is C=CC(C#C[Si](C(C)C)(C(C)C)C(C)C)=CC(=C)c1csc(NC(=O)c2ccc(CN3CCN(CC)CC3)cc2)n1.

What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[4-[2-tri(propan-2-yl)silylethynyl]hexa-1,3,5-trien-2-yl]-1,3-thiazol-2-yl]benzamide?

The InChIKey is DZNMURMMWRYYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N4OSSi/c1-10-29(16-21-41(25(3)4,26(5)6)27(7)8)22-28(9)32-24-40-34(35-32)36-33(39)31-14-12-30(13-15-31)23-38-19-17-37(11-2)18-20-38/h10,12-15,22,24-27H,1,9,11,17-20,23H2,2-8H3,(H,35,36,39).

What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[4-[2-tri(propan-2-yl)silylethynyl]hexa-1,3,5-trien-2-yl]-1,3-thiazol-2-yl]benzamide?

4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[4-[2-tri(propan-2-yl)silylethynyl]hexa-1,3,5-trien-2-yl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 588.94 g/mol, XLogP of 7.88, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[4-[2-tri(propan-2-yl)silylethynyl]hexa-1,3,5-trien-2-yl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 123558480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).