3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one

C28H36N4O4 — CID 58511877

IUPAC3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCCN1CCN(CCCCCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C28H36N4O4/c33-27-31(23-11-3-5-13-25(23)35-27)17-9-1-7-15-29-19-21-30(22-20-29)16-8-2-10-18-32-24-12-4-6-14-26(24)36-28(32)34/h3-6,11-14H,1-2,7-10,15-22H2
InChIKeyVDGMVXUNVYTGAA-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.16
Rot. Bonds12

About 3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one

3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one (PubChem CID 58511877) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
PubChem CID58511877
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCCN1CCN(CCCCCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C28H36N4O4/c33-27-31(23-11-3-5-13-25(23)35-27)17-9-1-7-15-29-19-21-30(22-20-29)16-8-2-10-18-32-24-12-4-6-14-26(24)36-28(32)34/h3-6,11-14H,1-2,7-10,15-22H2
InChIKeyVDGMVXUNVYTGAA-UHFFFAOYSA-N
XLogP4.16
TPSA76.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-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-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one (CID 58511877) is 3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCCCCN1CCN(CCCCCn2c(=O)oc3ccccc32)CC1.
What is the InChIKey of 3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one?
The InChIKey is VDGMVXUNVYTGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c33-27-31(23-11-3-5-13-25(23)35-27)17-9-1-7-15-29-19-21-30(22-20-29)16-8-2-10-18-32-24-12-4-6-14-26(24)36-28(32)34/h3-6,11-14H,1-2,7-10,15-22H2.
What are the key properties of 3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one?
3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one has a molecular weight of 492.62 g/mol, XLogP of 4.16, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 58511877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).