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

C31H34N4O4 — CID 69221795

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

N-(2,3-dihydro-1H-inden-5-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide (PubChem CID 69221795) has the molecular formula C31H34N4O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-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-(2,3-dihydro-1H-inden-5-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
• PubChem CID: 69221795
• Molecular Formula: C31H34N4O4
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.26
• IUPAC Name: N-(2,3-dihydro-1H-inden-5-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)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C31H34N4O4/c36-26(21-38-27-11-12-29-28(18-27)33-31(39-29)23-5-2-1-3-6-23)19-34-13-15-35(16-14-34)20-30(37)32-25-10-9-22-7-4-8-24(22)17-25/h1-3,5-6,9-12,17-18,26,36H,4,7-8,13-16,19-21H2,(H,32,37)/t26-/m1/s1
• InChIKey: ZSRGMPFSYVVWQU-AREMUKBSSA-N
• XLogP: 3.98
• TPSA: 91.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-5-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-(2,3-dihydro-1H-inden-5-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide (CID 69221795) is N-(2,3-dihydro-1H-inden-5-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-(2,3-dihydro-1H-inden-5-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-(2,3-dihydro-1H-inden-5-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)Nc1ccc2c(c1)CCC2.

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

The InChIKey is ZSRGMPFSYVVWQU-AREMUKBSSA-N. The full InChI is InChI=1S/C31H34N4O4/c36-26(21-38-27-11-12-29-28(18-27)33-31(39-29)23-5-2-1-3-6-23)19-34-13-15-35(16-14-34)20-30(37)32-25-10-9-22-7-4-8-24(22)17-25/h1-3,5-6,9-12,17-18,26,36H,4,7-8,13-16,19-21H2,(H,32,37)/t26-/m1/s1.

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

N-(2,3-dihydro-1H-inden-5-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 526.64 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1H-inden-5-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 69221795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).