7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one

C24H30N6O5 — CID 158108245

IUPAC7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one
SMILESCN1CCN(c2cccc3[nH]c(=O)oc23)CC1.C[N+]1([O-])CCN(c2cccc3[nH]c(=O)oc23)CC1
InChIInChI=1S/C12H15N3O3.C12H15N3O2/c1-15(17)7-5-14(6-8-15)10-4-2-3-9-11(10)18-12(16)13-9;1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16);2-4H,5-8H2,1H3,(H,13,16)
InChIKeyFQCGPWADCVCGPZ-UHFFFAOYSA-N
MW482.54 g/mol
LogP1.76
Rot. Bonds2

About 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one

7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one (PubChem CID 158108245) has the molecular formula C24H30N6O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one
PubChem CID158108245
Molecular FormulaC24H30N6O5
Molecular Weight482.54 g/mol
Exact Mass482.23
IUPAC Name7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one
SMILESCN1CCN(c2cccc3[nH]c(=O)oc23)CC1.C[N+]1([O-])CCN(c2cccc3[nH]c(=O)oc23)CC1
InChIInChI=1S/C12H15N3O3.C12H15N3O2/c1-15(17)7-5-14(6-8-15)10-4-2-3-9-11(10)18-12(16)13-9;1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16);2-4H,5-8H2,1H3,(H,13,16)
InChIKeyFQCGPWADCVCGPZ-UHFFFAOYSA-N
XLogP1.76
TPSA124.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

Bifeprunox
CID 208951
Pardoprunox
CID 6918525
4-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 137657882
3-[4-(4-phenyl-1-piperazinyl)butyl]-1,3-benzoxazol-2(3H)-one
CID 10521887
Pardoprunox hydrochloride
CID 6918524
3-{4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl}-1,3-benzoxazol-2(3H)-one
CID 10714877
7-[4-[[3-(3-methylphenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 44315569
3-(2-oxo-2-(4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl)ethyl)benzo[d]oxazol-2(3H)-one
CID 44587037
3-[5-(4-Phenylpiperazin-1-yl)pentyl]-1,3-benzoxazol-2-one
CID 118713594
3-[5-[4-(2-Methoxyphenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 118713679
3-[6-(4-Phenylpiperazin-1-yl)hexyl]-1,3-benzoxazol-2-one
CID 118713681
3-[6-[4-(2-Methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one
CID 118713683

Frequently Asked Questions

What is the IUPAC name of 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one (CID 158108245) is 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one is CN1CCN(c2cccc3[nH]c(=O)oc23)CC1.C[N+]1([O-])CCN(c2cccc3[nH]c(=O)oc23)CC1.
What is the InChIKey of 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one?
The InChIKey is FQCGPWADCVCGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3.C12H15N3O2/c1-15(17)7-5-14(6-8-15)10-4-2-3-9-11(10)18-12(16)13-9;1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16);2-4H,5-8H2,1H3,(H,13,16).
What are the key properties of 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one?
7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one has a molecular weight of 482.54 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 158108245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).