N-[2-[butan-2-yl(cyclohexyl)amino]ethyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

C26H40N4O6S — CID 20876532

About N-[2-[butan-2-yl(cyclohexyl)amino]ethyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[2-[butan-2-yl(cyclohexyl)amino]ethyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 20876532) has the molecular formula C26H40N4O6S and a molecular weight of 536.70 g/mol. Its IUPAC name is N-[2-[butan-2-yl(cyclohexyl)amino]ethyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-[butan-2-yl(cyclohexyl)amino]ethyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
• PubChem CID: 20876532
• Molecular Formula: C26H40N4O6S
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.27
• IUPAC Name: N-[2-[butan-2-yl(cyclohexyl)amino]ethyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
• SMILES: CCC(C)N(CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)C1CCCCC1
• InChI: InChI=1S/C26H40N4O6S/c1-3-20(2)29(21-7-5-4-6-8-21)12-11-27-25(31)18-30-23-17-22(9-10-24(23)36-19-26(30)32)37(33,34)28-13-15-35-16-14-28/h9-10,17,20-21H,3-8,11-16,18-19H2,1-2H3,(H,27,31)
• InChIKey: SHVSVOHLQMHRKX-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[butan-2-yl(cyclohexyl)amino]ethyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?

The IUPAC name of N-[2-[butan-2-yl(cyclohexyl)amino]ethyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 20876532) is N-[2-[butan-2-yl(cyclohexyl)amino]ethyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.

What is the SMILES notation for N-[2-[butan-2-yl(cyclohexyl)amino]ethyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?

The canonical SMILES for N-[2-[butan-2-yl(cyclohexyl)amino]ethyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is CCC(C)N(CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)C1CCCCC1.

What is the InChIKey of N-[2-[butan-2-yl(cyclohexyl)amino]ethyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?

The InChIKey is SHVSVOHLQMHRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O6S/c1-3-20(2)29(21-7-5-4-6-8-21)12-11-27-25(31)18-30-23-17-22(9-10-24(23)36-19-26(30)32)37(33,34)28-13-15-35-16-14-28/h9-10,17,20-21H,3-8,11-16,18-19H2,1-2H3,(H,27,31).

What are the key properties of N-[2-[butan-2-yl(cyclohexyl)amino]ethyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?

N-[2-[butan-2-yl(cyclohexyl)amino]ethyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 536.70 g/mol, XLogP of 1.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[butan-2-yl(cyclohexyl)amino]ethyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 20876532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).