[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone

C15H18N6O4 — CID 120752137

IUPAC[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESNCc1nc(CN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)no1
InChIInChI=1S/C15H18N6O4/c16-9-14-17-13(18-25-14)10-19-5-7-20(8-6-19)15(22)11-1-3-12(4-2-11)21(23)24/h1-4H,5-10,16H2
InChIKeyBHWCYKFEDBVJCQ-UHFFFAOYSA-N
MW346.35 g/mol
LogP0.39
Rot. Bonds5

About [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone

[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 120752137) has the molecular formula C15H18N6O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
PubChem CID120752137
Molecular FormulaC15H18N6O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC Name[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESNCc1nc(CN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)no1
InChIInChI=1S/C15H18N6O4/c16-9-14-17-13(18-25-14)10-19-5-7-20(8-6-19)15(22)11-1-3-12(4-2-11)21(23)24/h1-4H,5-10,16H2
InChIKeyBHWCYKFEDBVJCQ-UHFFFAOYSA-N
XLogP0.39
TPSA131.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-morpholin-4-yl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one
CID 46278474
[4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42691953
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride
CID 120751382
N-benzyl-N-ethyl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 24793624
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone
CID 120751325
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 120750643
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone;hydrochloride
CID 120751384
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 120751645
[4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 42691954
1-(azepan-1-yl)-3-[3-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 146053061

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone (CID 120752137) is [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone is NCc1nc(CN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)no1.
What is the InChIKey of [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is BHWCYKFEDBVJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O4/c16-9-14-17-13(18-25-14)10-19-5-7-20(8-6-19)15(22)11-1-3-12(4-2-11)21(23)24/h1-4H,5-10,16H2.
What are the key properties of [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone?
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 346.35 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 120752137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).