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

C30H40N4O4 — CID 58511898

IUPAC3-[6-[4-[6-(2-oxo-1,3-benzoxazol-3-yl)hexyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCCCN1CCN(CCCCCCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C30H40N4O4/c35-29-33(25-13-5-7-15-27(25)37-29)19-11-3-1-9-17-31-21-23-32(24-22-31)18-10-2-4-12-20-34-26-14-6-8-16-28(26)38-30(34)36/h5-8,13-16H,1-4,9-12,17-24H2
InChIKeyXNNAJBXRFLZCOU-UHFFFAOYSA-N
MW520.67 g/mol
LogP4.94
Rot. Bonds14

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

3-[6-[4-[6-(2-oxo-1,3-benzoxazol-3-yl)hexyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one (PubChem CID 58511898) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is 3-[6-[4-[6-(2-oxo-1,3-benzoxazol-3-yl)hexyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[6-[4-[6-(2-oxo-1,3-benzoxazol-3-yl)hexyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one
PubChem CID58511898
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Name3-[6-[4-[6-(2-oxo-1,3-benzoxazol-3-yl)hexyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCCCN1CCN(CCCCCCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C30H40N4O4/c35-29-33(25-13-5-7-15-27(25)37-29)19-11-3-1-9-17-31-21-23-32(24-22-31)18-10-2-4-12-20-34-26-14-6-8-16-28(26)38-30(34)36/h5-8,13-16H,1-4,9-12,17-24H2
InChIKeyXNNAJBXRFLZCOU-UHFFFAOYSA-N
XLogP4.94
TPSA76.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 54.94
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-[6-(2-oxo-1,3-benzoxazol-3-yl)hexyl]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-[6-(2-oxo-1,3-benzoxazol-3-yl)hexyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[6-[4-[6-(2-oxo-1,3-benzoxazol-3-yl)hexyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one (CID 58511898) is 3-[6-[4-[6-(2-oxo-1,3-benzoxazol-3-yl)hexyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[6-[4-[6-(2-oxo-1,3-benzoxazol-3-yl)hexyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[6-[4-[6-(2-oxo-1,3-benzoxazol-3-yl)hexyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCCCCCN1CCN(CCCCCCn2c(=O)oc3ccccc32)CC1.
What is the InChIKey of 3-[6-[4-[6-(2-oxo-1,3-benzoxazol-3-yl)hexyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one?
The InChIKey is XNNAJBXRFLZCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4/c35-29-33(25-13-5-7-15-27(25)37-29)19-11-3-1-9-17-31-21-23-32(24-22-31)18-10-2-4-12-20-34-26-14-6-8-16-28(26)38-30(34)36/h5-8,13-16H,1-4,9-12,17-24H2.
What are the key properties of 3-[6-[4-[6-(2-oxo-1,3-benzoxazol-3-yl)hexyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one?
3-[6-[4-[6-(2-oxo-1,3-benzoxazol-3-yl)hexyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one has a molecular weight of 520.67 g/mol, XLogP of 4.94, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[6-(2-oxo-1,3-benzoxazol-3-yl)hexyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 58511898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).