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

C30H34N4O4 — CID 90856752

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

2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 90856752) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
• PubChem CID: 90856752
• Molecular Formula: C30H34N4O4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.26
• IUPAC Name: 2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
• SMILES: C[C@H](NC(=O)CN1CCN(CC(O)COc2ccc3oc(-c4ccccc4)nc3c2)CC1)c1ccccc1
• InChI: InChI=1S/C30H34N4O4/c1-22(23-8-4-2-5-9-23)31-29(36)20-34-16-14-33(15-17-34)19-25(35)21-37-26-12-13-28-27(18-26)32-30(38-28)24-10-6-3-7-11-24/h2-13,18,22,25,35H,14-17,19-21H2,1H3,(H,31,36)/t22-,25?/m0/s1
• InChIKey: WZHCZRFLMIJMKF-XADRRFQNSA-N
• XLogP: 3.73
• TPSA: 91.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]acetamide (CID 90856752) is 2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]acetamide.

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

The canonical SMILES for 2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]acetamide is C[C@H](NC(=O)CN1CCN(CC(O)COc2ccc3oc(-c4ccccc4)nc3c2)CC1)c1ccccc1.

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

The InChIKey is WZHCZRFLMIJMKF-XADRRFQNSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-22(23-8-4-2-5-9-23)31-29(36)20-34-16-14-33(15-17-34)19-25(35)21-37-26-12-13-28-27(18-26)32-30(38-28)24-10-6-3-7-11-24/h2-13,18,22,25,35H,14-17,19-21H2,1H3,(H,31,36)/t22-,25?/m0/s1.

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

2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 514.63 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 90856752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).