3-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-N-[2-[1-[(C-ethyl-N-methylcarbonimidoyl)-methylamino]ethenylsulfanyl]ethyl]-4-pyrazol-1-ylbenzamide

C28H33N5OS — CID 154986412

About 3-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-N-[2-[1-[(C-ethyl-N-methylcarbonimidoyl)-methylamino]ethenylsulfanyl]ethyl]-4-pyrazol-1-ylbenzamide

3-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-N-[2-[1-[(C-ethyl-N-methylcarbonimidoyl)-methylamino]ethenylsulfanyl]ethyl]-4-pyrazol-1-ylbenzamide (PubChem CID 154986412) has the molecular formula C28H33N5OS and a molecular weight of 487.67 g/mol. Its IUPAC name is 3-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-N-[2-[1-[(C-ethyl-N-methylcarbonimidoyl)-methylamino]ethenylsulfanyl]ethyl]-4-pyrazol-1-ylbenzamide.

Molecular Properties

• Compound Name: 3-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-N-[2-[1-[(C-ethyl-N-methylcarbonimidoyl)-methylamino]ethenylsulfanyl]ethyl]-4-pyrazol-1-ylbenzamide
• PubChem CID: 154986412
• Molecular Formula: C28H33N5OS
• Molecular Weight: 487.67 g/mol
• Exact Mass: 487.24
• IUPAC Name: 3-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-N-[2-[1-[(C-ethyl-N-methylcarbonimidoyl)-methylamino]ethenylsulfanyl]ethyl]-4-pyrazol-1-ylbenzamide
• SMILES: C=C/C(C#Cc1cc(C(=O)NCCSC(=C)N(C)/C(CC)=N/C)ccc1-n1cccn1)=C\C=C/C
• InChI: InChI=1S/C28H33N5OS/c1-7-10-12-23(8-2)13-14-24-21-25(15-16-26(24)33-19-11-17-31-33)28(34)30-18-20-35-22(4)32(6)27(9-3)29-5/h7-8,10-12,15-17,19,21H,2,4,9,18,20H2,1,3,5-6H3,(H,30,34)/b10-7-,23-12+,29-27+
• InChIKey: RHJRAHBAMBZEAQ-IBGPTCFNSA-N
• XLogP: 5.22
• TPSA: 62.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.67
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 3-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-N-[2-[1-[(C-ethyl-N-methylcarbonimidoyl)-methylamino]ethenylsulfanyl]ethyl]-4-pyrazol-1-ylbenzamide?

The IUPAC name of 3-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-N-[2-[1-[(C-ethyl-N-methylcarbonimidoyl)-methylamino]ethenylsulfanyl]ethyl]-4-pyrazol-1-ylbenzamide (CID 154986412) is 3-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-N-[2-[1-[(C-ethyl-N-methylcarbonimidoyl)-methylamino]ethenylsulfanyl]ethyl]-4-pyrazol-1-ylbenzamide.

What is the SMILES notation for 3-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-N-[2-[1-[(C-ethyl-N-methylcarbonimidoyl)-methylamino]ethenylsulfanyl]ethyl]-4-pyrazol-1-ylbenzamide?

The canonical SMILES for 3-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-N-[2-[1-[(C-ethyl-N-methylcarbonimidoyl)-methylamino]ethenylsulfanyl]ethyl]-4-pyrazol-1-ylbenzamide is C=C/C(C#Cc1cc(C(=O)NCCSC(=C)N(C)/C(CC)=N/C)ccc1-n1cccn1)=C\C=C/C.

What is the InChIKey of 3-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-N-[2-[1-[(C-ethyl-N-methylcarbonimidoyl)-methylamino]ethenylsulfanyl]ethyl]-4-pyrazol-1-ylbenzamide?

The InChIKey is RHJRAHBAMBZEAQ-IBGPTCFNSA-N. The full InChI is InChI=1S/C28H33N5OS/c1-7-10-12-23(8-2)13-14-24-21-25(15-16-26(24)33-19-11-17-31-33)28(34)30-18-20-35-22(4)32(6)27(9-3)29-5/h7-8,10-12,15-17,19,21H,2,4,9,18,20H2,1,3,5-6H3,(H,30,34)/b10-7-,23-12+,29-27+.

What are the key properties of 3-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-N-[2-[1-[(C-ethyl-N-methylcarbonimidoyl)-methylamino]ethenylsulfanyl]ethyl]-4-pyrazol-1-ylbenzamide?

3-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-N-[2-[1-[(C-ethyl-N-methylcarbonimidoyl)-methylamino]ethenylsulfanyl]ethyl]-4-pyrazol-1-ylbenzamide has a molecular weight of 487.67 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-N-[2-[1-[(C-ethyl-N-methylcarbonimidoyl)-methylamino]ethenylsulfanyl]ethyl]-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 154986412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).