8-[2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one

C33H38N4O6S — CID 44815714

About 8-[2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one

8-[2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one (PubChem CID 44815714) has the molecular formula C33H38N4O6S and a molecular weight of 618.76 g/mol. Its IUPAC name is 8-[2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 8-[2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
• PubChem CID: 44815714
• Molecular Formula: C33H38N4O6S
• Molecular Weight: 618.76 g/mol
• Exact Mass: 618.25
• IUPAC Name: 8-[2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
• SMILES: O=C1COc2c(C(O)CNCCc3ccc(CNCCc4cnc(C(O)(c5ccccc5)C5CCC5)o4)s3)ccc(O)c2N1
• InChI: InChI=1S/C33H38N4O6S/c38-27-12-11-26(31-30(27)37-29(40)20-42-31)28(39)19-35-16-14-24-9-10-25(44-24)18-34-15-13-23-17-36-32(43-23)33(41,22-7-4-8-22)21-5-2-1-3-6-21/h1-3,5-6,9-12,17,22,28,34-35,38-39,41H,4,7-8,13-16,18-20H2,(H,37,40)
• InChIKey: WYVCIGNHFXWYIG-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 149.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.76
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?

The IUPAC name of 8-[2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one (CID 44815714) is 8-[2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 8-[2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 8-[2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one is O=C1COc2c(C(O)CNCCc3ccc(CNCCc4cnc(C(O)(c5ccccc5)C5CCC5)o4)s3)ccc(O)c2N1.

What is the InChIKey of 8-[2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?

The InChIKey is WYVCIGNHFXWYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O6S/c38-27-12-11-26(31-30(27)37-29(40)20-42-31)28(39)19-35-16-14-24-9-10-25(44-24)18-34-15-13-23-17-36-32(43-23)33(41,22-7-4-8-22)21-5-2-1-3-6-21/h1-3,5-6,9-12,17,22,28,34-35,38-39,41H,4,7-8,13-16,18-20H2,(H,37,40).

What are the key properties of 8-[2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?

8-[2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one has a molecular weight of 618.76 g/mol, XLogP of 4.01, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 44815714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).