N-diazenyl-N-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]ethanimidamide

C23H28N8OS — CID 143718419

About N-diazenyl-N-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]ethanimidamide

N-diazenyl-N-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]ethanimidamide (PubChem CID 143718419) has the molecular formula C23H28N8OS and a molecular weight of 464.60 g/mol. Its IUPAC name is N-diazenyl-N-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]ethanimidamide.

Molecular Properties

• Compound Name: N-diazenyl-N-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]ethanimidamide
• PubChem CID: 143718419
• Molecular Formula: C23H28N8OS
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.21
• IUPAC Name: N-diazenyl-N-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]ethanimidamide
• SMILES: [H]/N=N/N(/C(C)=N/[H])c1ccc(OCc2csc(C3CCN(c4ncc(CC)cn4)CC3)n2)cc1
• InChI: InChI=1S/C23H28N8OS/c1-3-17-12-26-23(27-13-17)30-10-8-18(9-11-30)22-28-19(15-33-22)14-32-21-6-4-20(5-7-21)31(29-25)16(2)24/h4-7,12-13,15,18,24-25H,3,8-11,14H2,1-2H3/b24-16+,29-25+
• InChIKey: VTJJQORLRGMDOF-DOEQJSRCSA-N
• XLogP: 5.21
• TPSA: 114.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.60
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-diazenyl-N-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]ethanimidamide?

The IUPAC name of N-diazenyl-N-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]ethanimidamide (CID 143718419) is N-diazenyl-N-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]ethanimidamide.

What is the SMILES notation for N-diazenyl-N-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]ethanimidamide?

The canonical SMILES for N-diazenyl-N-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]ethanimidamide is [H]/N=N/N(/C(C)=N/[H])c1ccc(OCc2csc(C3CCN(c4ncc(CC)cn4)CC3)n2)cc1.

What is the InChIKey of N-diazenyl-N-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]ethanimidamide?

The InChIKey is VTJJQORLRGMDOF-DOEQJSRCSA-N. The full InChI is InChI=1S/C23H28N8OS/c1-3-17-12-26-23(27-13-17)30-10-8-18(9-11-30)22-28-19(15-33-22)14-32-21-6-4-20(5-7-21)31(29-25)16(2)24/h4-7,12-13,15,18,24-25H,3,8-11,14H2,1-2H3/b24-16+,29-25+.

What are the key properties of N-diazenyl-N-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]ethanimidamide?

N-diazenyl-N-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]ethanimidamide has a molecular weight of 464.60 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-diazenyl-N-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]ethanimidamide is sourced from PubChem (CID 143718419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).