3-[2-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione

C23H31N5O4 — CID 172591531

IUPAC3-[2-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2c(=O)oc3cc(N4CCC(CCN5CCNCC5)CC4)ccc32)C(=O)N1
InChIInChI=1S/C23H31N5O4/c29-21-4-3-19(22(30)25-21)28-18-2-1-17(15-20(18)32-23(28)31)27-11-6-16(7-12-27)5-10-26-13-8-24-9-14-26/h1-2,15-16,19,24H,3-14H2,(H,25,29,30)
InChIKeyXDBVSYJFEMHNLE-UHFFFAOYSA-N
MW441.53 g/mol
LogP1.08
Rot. Bonds5

About 3-[2-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione

3-[2-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 172591531) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-[2-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione
PubChem CID172591531
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Name3-[2-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2c(=O)oc3cc(N4CCC(CCN5CCNCC5)CC4)ccc32)C(=O)N1
InChIInChI=1S/C23H31N5O4/c29-21-4-3-19(22(30)25-21)28-18-2-1-17(15-20(18)32-23(28)31)27-11-6-16(7-12-27)5-10-26-13-8-24-9-14-26/h1-2,15-16,19,24H,3-14H2,(H,25,29,30)
InChIKeyXDBVSYJFEMHNLE-UHFFFAOYSA-N
XLogP1.08
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154670400
3-[2-oxo-6-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione
CID 172592649
(3R)-3-(3-methyl-2-oxo-5-piperazin-1-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 170706486
3-[3-oxo-6-[4-[[1-(2-piperidin-4-ylethyl)piperidin-4-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171510727
1-(cyclobutylmethyl)piperazine;3-[5-(4-hydroxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 176963113
3-(6-amino-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 170777922
3-(2-cyclopropylidene-6-oxopiperidin-3-yl)-6-(piperazin-1-ylmethyl)-1,3-benzoxazol-2-one
CID 176571546
3-[5-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 159474291
3-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]propanoic acid
CID 166549761
3-[6-(2-methylbutan-2-yl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
CID 156858542
3-(6-methylsulfanyl-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 155484473
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]isoindole-1,3-dione
CID 175661175

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[2-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 172591531) is 3-[2-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[2-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione is O=C1CCC(n2c(=O)oc3cc(N4CCC(CCN5CCNCC5)CC4)ccc32)C(=O)N1.
What is the InChIKey of 3-[2-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione?
The InChIKey is XDBVSYJFEMHNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4/c29-21-4-3-19(22(30)25-21)28-18-2-1-17(15-20(18)32-23(28)31)27-11-6-16(7-12-27)5-10-26-13-8-24-9-14-26/h1-2,15-16,19,24H,3-14H2,(H,25,29,30).
What are the key properties of 3-[2-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione?
3-[2-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 441.53 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 172591531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).