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

C27H34N4O4 — CID 122183404

IUPAC3-[6-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCCCN1CCN(CCCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C27H34N4O4/c32-26-30(22-10-3-5-12-24(22)34-26)16-8-2-1-7-14-28-18-20-29(21-19-28)15-9-17-31-23-11-4-6-13-25(23)35-27(31)33/h3-6,10-13H,1-2,7-9,14-21H2
InChIKeyNWVFZRDTVIKKRV-UHFFFAOYSA-N
MW478.59 g/mol
LogP3.77
Rot. Bonds11

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

3-[6-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one (PubChem CID 122183404) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 3-[6-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[6-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one
PubChem CID122183404
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name3-[6-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCCCN1CCN(CCCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C27H34N4O4/c32-26-30(22-10-3-5-12-24(22)34-26)16-8-2-1-7-14-28-18-20-29(21-19-28)15-9-17-31-23-11-4-6-13-25(23)35-27(31)33/h3-6,10-13H,1-2,7-9,14-21H2
InChIKeyNWVFZRDTVIKKRV-UHFFFAOYSA-N
XLogP3.77
TPSA76.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[6-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[6-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one (CID 122183404) is 3-[6-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[6-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[6-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCCCCCN1CCN(CCCn2c(=O)oc3ccccc32)CC1.
What is the InChIKey of 3-[6-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one?
The InChIKey is NWVFZRDTVIKKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c32-26-30(22-10-3-5-12-24(22)34-26)16-8-2-1-7-14-28-18-20-29(21-19-28)15-9-17-31-23-11-4-6-13-25(23)35-27(31)33/h3-6,10-13H,1-2,7-9,14-21H2.
What are the key properties of 3-[6-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one?
3-[6-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one has a molecular weight of 478.59 g/mol, XLogP of 3.77, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 122183404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).