4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)benzamide

C28H31N7O4S — CID 142488276

About 4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)benzamide

4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 142488276) has the molecular formula C28H31N7O4S and a molecular weight of 561.67 g/mol. Its IUPAC name is 4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 142488276
• Molecular Formula: C28H31N7O4S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.22
• IUPAC Name: 4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: CCOc1ccccc1/N=N/c1c(C)[nH]n(-c2nc(-c3ccc(C(=O)NCCN4CCOCC4)cc3)cs2)c1=O
• InChI: InChI=1S/C28H31N7O4S/c1-3-39-24-7-5-4-6-22(24)31-32-25-19(2)33-35(27(25)37)28-30-23(18-40-28)20-8-10-21(11-9-20)26(36)29-12-13-34-14-16-38-17-15-34/h4-11,18,33H,3,12-17H2,1-2H3,(H,29,36)/b32-31+
• InChIKey: XSRODRHZNBJKMG-QNEJGDQOSA-N
• XLogP: 4.47
• TPSA: 126.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)benzamide (CID 142488276) is 4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for 4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)benzamide is CCOc1ccccc1/N=N/c1c(C)[nH]n(-c2nc(-c3ccc(C(=O)NCCN4CCOCC4)cc3)cs2)c1=O.

What is the InChIKey of 4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is XSRODRHZNBJKMG-QNEJGDQOSA-N. The full InChI is InChI=1S/C28H31N7O4S/c1-3-39-24-7-5-4-6-22(24)31-32-25-19(2)33-35(27(25)37)28-30-23(18-40-28)20-8-10-21(11-9-20)26(36)29-12-13-34-14-16-38-17-15-34/h4-11,18,33H,3,12-17H2,1-2H3,(H,29,36)/b32-31+.

What are the key properties of 4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)benzamide?

4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 561.67 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 142488276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).