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

C25H30N4O4 — CID 58511876

IUPAC3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCCN1CCN(CCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C25H30N4O4/c30-24-28(20-8-2-4-10-22(20)32-24)13-7-1-6-12-26-14-16-27(17-15-26)18-19-29-21-9-3-5-11-23(21)33-25(29)31/h2-5,8-11H,1,6-7,12-19H2
InChIKeyGDUWSBUTXRBOKH-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.99
Rot. Bonds9

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

3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one (PubChem CID 58511876) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
PubChem CID58511876
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCCN1CCN(CCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C25H30N4O4/c30-24-28(20-8-2-4-10-22(20)32-24)13-7-1-6-12-26-14-16-27(17-15-26)18-19-29-21-9-3-5-11-23(21)33-25(29)31/h2-5,8-11H,1,6-7,12-19H2
InChIKeyGDUWSBUTXRBOKH-UHFFFAOYSA-N
XLogP2.99
TPSA76.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.99
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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Related Compounds

3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 59629994
3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 122367613
3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one
CID 118713683
3-(5-bromopentyl)-1,3-benzoxazol-2-one
CID 24806895
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 10714877
3-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 56705602
3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 34199927
N-(4-morpholin-4-ylbutyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 47041811
3-[2-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 94032087
3-[2-(3-oxopiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 34182716
3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 50965892
3-[2-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 99949576

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one (CID 58511876) is 3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCCCCN1CCN(CCn2c(=O)oc3ccccc32)CC1.
What is the InChIKey of 3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one?
The InChIKey is GDUWSBUTXRBOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c30-24-28(20-8-2-4-10-22(20)32-24)13-7-1-6-12-26-14-16-27(17-15-26)18-19-29-21-9-3-5-11-23(21)33-25(29)31/h2-5,8-11H,1,6-7,12-19H2.
What are the key properties of 3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one?
3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one has a molecular weight of 450.54 g/mol, XLogP of 2.99, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 58511876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).