2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole

C25H26N4O2 — CID 122196366

IUPAC2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole
SMILESc1ccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)nc1
InChIInChI=1S/C25H26N4O2/c1-2-7-23-22(6-1)27-25(31-23)20-9-11-21(12-10-20)30-19-5-14-28-15-17-29(18-16-28)24-8-3-4-13-26-24/h1-4,6-13H,5,14-19H2
InChIKeyGKGJGKJYBXXPBA-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.48
Rot. Bonds7

About 2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole

2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole (PubChem CID 122196366) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole
PubChem CID122196366
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole
SMILESc1ccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)nc1
InChIInChI=1S/C25H26N4O2/c1-2-7-23-22(6-1)27-25(31-23)20-9-11-21(12-10-20)30-19-5-14-28-15-17-29(18-16-28)24-8-3-4-13-26-24/h1-4,6-13H,5,14-19H2
InChIKeyGKGJGKJYBXXPBA-UHFFFAOYSA-N
XLogP4.48
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole (CID 122196366) is 2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole is c1ccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)nc1.
What is the InChIKey of 2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole?
The InChIKey is GKGJGKJYBXXPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-2-7-23-22(6-1)27-25(31-23)20-9-11-21(12-10-20)30-19-5-14-28-15-17-29(18-16-28)24-8-3-4-13-26-24/h1-4,6-13H,5,14-19H2.
What are the key properties of 2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole?
2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole has a molecular weight of 414.51 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 122196366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).