3-[6-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one

C26H32N4O4 — CID 122183398

IUPAC3-[6-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCCCN1CCN(CCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C26H32N4O4/c31-25-29(21-9-3-5-11-23(21)33-25)14-8-2-1-7-13-27-15-17-28(18-16-27)19-20-30-22-10-4-6-12-24(22)34-26(30)32/h3-6,9-12H,1-2,7-8,13-20H2
InChIKeyYYWFGFJQIVQFDD-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.38
Rot. Bonds10

About 3-[6-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one

3-[6-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one (PubChem CID 122183398) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 3-[6-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[6-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one
PubChem CID122183398
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name3-[6-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCCCN1CCN(CCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C26H32N4O4/c31-25-29(21-9-3-5-11-23(21)33-25)14-8-2-1-7-13-27-15-17-28(18-16-27)19-20-30-22-10-4-6-12-24(22)34-26(30)32/h3-6,9-12H,1-2,7-8,13-20H2
InChIKeyYYWFGFJQIVQFDD-UHFFFAOYSA-N
XLogP3.38
TPSA76.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-[6-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[6-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one (CID 122183398) is 3-[6-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[6-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[6-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCCCCCN1CCN(CCn2c(=O)oc3ccccc32)CC1.
What is the InChIKey of 3-[6-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one?
The InChIKey is YYWFGFJQIVQFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c31-25-29(21-9-3-5-11-23(21)33-25)14-8-2-1-7-13-27-15-17-28(18-16-27)19-20-30-22-10-4-6-12-24(22)34-26(30)32/h3-6,9-12H,1-2,7-8,13-20H2.
What are the key properties of 3-[6-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one?
3-[6-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one has a molecular weight of 464.57 g/mol, XLogP of 3.38, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 122183398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).