N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide

C21H20N8O5 — CID 118496299

About N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide

N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide (PubChem CID 118496299) has the molecular formula C21H20N8O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide
• PubChem CID: 118496299
• Molecular Formula: C21H20N8O5
• Molecular Weight: 464.44 g/mol
• Exact Mass: 464.16
• IUPAC Name: N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide
• SMILES: CC1(C(O)C(=O)Nc2ccc3c(N)noc3c2)OCCN(c2ccn(-c3ccnnc3)n2)C1=O
• InChI: InChI=1S/C21H20N8O5/c1-21(17(30)19(31)25-12-2-3-14-15(10-12)34-27-18(14)22)20(32)28(8-9-33-21)16-5-7-29(26-16)13-4-6-23-24-11-13/h2-7,10-11,17,30H,8-9H2,1H3,(H2,22,27)(H,25,31)
• InChIKey: HAOURTPHXXIGQA-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 174.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.44
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide?

The IUPAC name of N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide (CID 118496299) is N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide.

What is the SMILES notation for N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide?

The canonical SMILES for N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide is CC1(C(O)C(=O)Nc2ccc3c(N)noc3c2)OCCN(c2ccn(-c3ccnnc3)n2)C1=O.

What is the InChIKey of N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide?

The InChIKey is HAOURTPHXXIGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O5/c1-21(17(30)19(31)25-12-2-3-14-15(10-12)34-27-18(14)22)20(32)28(8-9-33-21)16-5-7-29(26-16)13-4-6-23-24-11-13/h2-7,10-11,17,30H,8-9H2,1H3,(H2,22,27)(H,25,31).

What are the key properties of N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide?

N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide has a molecular weight of 464.44 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide is sourced from PubChem (CID 118496299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).