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

C28H26N8O3S2 — CID 142488217

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

N-(2-morpholin-4-ylethyl)-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide (PubChem CID 142488217) has the molecular formula C28H26N8O3S2 and a molecular weight of 586.70 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-(2-morpholin-4-ylethyl)-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide
• PubChem CID: 142488217
• Molecular Formula: C28H26N8O3S2
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.16
• IUPAC Name: N-(2-morpholin-4-ylethyl)-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide
• SMILES: O=C(NCCN1CCOCC1)c1ccc(-c2csc(-n3[nH]c(-c4ccccc4)c(/N=N/c4nccs4)c3=O)n2)cc1
• InChI: InChI=1S/C28H26N8O3S2/c37-25(29-10-12-35-13-15-39-16-14-35)21-8-6-19(7-9-21)22-18-41-28(31-22)36-26(38)24(32-33-27-30-11-17-40-27)23(34-36)20-4-2-1-3-5-20/h1-9,11,17-18,34H,10,12-16H2,(H,29,37)/b33-32+
• InChIKey: MFJDXQUCIQKNTK-ULIFNZDWSA-N
• XLogP: 4.89
• TPSA: 129.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 N-(2-morpholin-4-ylethyl)-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-(2-morpholin-4-ylethyl)-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide (CID 142488217) is N-(2-morpholin-4-ylethyl)-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide.

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

The canonical SMILES for N-(2-morpholin-4-ylethyl)-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide is O=C(NCCN1CCOCC1)c1ccc(-c2csc(-n3[nH]c(-c4ccccc4)c(/N=N/c4nccs4)c3=O)n2)cc1.

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

The InChIKey is MFJDXQUCIQKNTK-ULIFNZDWSA-N. The full InChI is InChI=1S/C28H26N8O3S2/c37-25(29-10-12-35-13-15-39-16-14-35)21-8-6-19(7-9-21)22-18-41-28(31-22)36-26(38)24(32-33-27-30-11-17-40-27)23(34-36)20-4-2-1-3-5-20/h1-9,11,17-18,34H,10,12-16H2,(H,29,37)/b33-32+.

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

N-(2-morpholin-4-ylethyl)-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide has a molecular weight of 586.70 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-morpholin-4-ylethyl)-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 142488217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).