N-(benzotriazol-1-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide

C28H29N7O4 — CID 69221629

About N-(benzotriazol-1-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide

N-(benzotriazol-1-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide (PubChem CID 69221629) has the molecular formula C28H29N7O4 and a molecular weight of 527.59 g/mol. Its IUPAC name is N-(benzotriazol-1-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(benzotriazol-1-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
• PubChem CID: 69221629
• Molecular Formula: C28H29N7O4
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.23
• IUPAC Name: N-(benzotriazol-1-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
• SMILES: O=C(CN1CCN(C[C@@H](O)COc2ccc3oc(-c4ccccc4)nc3c2)CC1)Nn1nnc2ccccc21
• InChI: InChI=1S/C28H29N7O4/c36-21(19-38-22-10-11-26-24(16-22)29-28(39-26)20-6-2-1-3-7-20)17-33-12-14-34(15-13-33)18-27(37)31-35-25-9-5-4-8-23(25)30-32-35/h1-11,16,21,36H,12-15,17-19H2,(H,31,37)/t21-/m1/s1
• InChIKey: KKOBOGLFHDSALR-OAQYLSRUSA-N
• XLogP: 2.37
• TPSA: 121.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(benzotriazol-1-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide?

The IUPAC name of N-(benzotriazol-1-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide (CID 69221629) is N-(benzotriazol-1-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-(benzotriazol-1-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-(benzotriazol-1-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide is O=C(CN1CCN(C[C@@H](O)COc2ccc3oc(-c4ccccc4)nc3c2)CC1)Nn1nnc2ccccc21.

What is the InChIKey of N-(benzotriazol-1-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide?

The InChIKey is KKOBOGLFHDSALR-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H29N7O4/c36-21(19-38-22-10-11-26-24(16-22)29-28(39-26)20-6-2-1-3-7-20)17-33-12-14-34(15-13-33)18-27(37)31-35-25-9-5-4-8-23(25)30-32-35/h1-11,16,21,36H,12-15,17-19H2,(H,31,37)/t21-/m1/s1.

What are the key properties of N-(benzotriazol-1-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide?

N-(benzotriazol-1-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide has a molecular weight of 527.59 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(benzotriazol-1-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 69221629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).