5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole

C16H21N5O3 — CID 33439623

IUPAC5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(CN2CCN(c3ccccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C16H21N5O3/c1-12(2)16-17-15(24-18-16)11-19-7-9-20(10-8-19)13-5-3-4-6-14(13)21(22)23/h3-6,12H,7-11H2,1-2H3
InChIKeyHWHGXGHYGAZXPT-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.42
Rot. Bonds5

About 5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole

5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 33439623) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID33439623
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(CN2CCN(c3ccccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C16H21N5O3/c1-12(2)16-17-15(24-18-16)11-19-7-9-20(10-8-19)13-5-3-4-6-14(13)21(22)23/h3-6,12H,7-11H2,1-2H3
InChIKeyHWHGXGHYGAZXPT-UHFFFAOYSA-N
XLogP2.42
TPSA88.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-[2-(difluoromethoxy)phenyl]-5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 78807404
3-nitro-4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzamide
CID 30704161
5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 47020393
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
3-(1-methoxyethyl)-5-[[4-(5-nitroquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 133337603
3-fluoro-4-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzonitrile
CID 51107150
5-[[4-(3-bromophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 165432503
1-(2-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
CID 60538847
[3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-4-nitrophenyl]methanol
CID 84597821
N-phenyl-3-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propanamide
CID 30891217
5-[[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 163345680
N-methyl-N-phenyl-2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetamide
CID 43065538

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole (CID 33439623) is 5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(CN2CCN(c3ccccc3[N+](=O)[O-])CC2)n1.
What is the InChIKey of 5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is HWHGXGHYGAZXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-12(2)16-17-15(24-18-16)11-19-7-9-20(10-8-19)13-5-3-4-6-14(13)21(22)23/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 331.38 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 33439623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).