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

C16H19N5O4 — CID 56805703

IUPAC1-[4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(Cc3noc(C)n3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N5O4/c1-11(22)13-3-4-14(15(9-13)21(23)24)20-7-5-19(6-8-20)10-16-17-12(2)25-18-16/h3-4,9H,5-8,10H2,1-2H3
InChIKeyBIZIXUIIHBRNAH-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.81
Rot. Bonds5

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

1-[4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone (PubChem CID 56805703) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is 1-[4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
PubChem CID56805703
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Name1-[4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(Cc3noc(C)n3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N5O4/c1-11(22)13-3-4-14(15(9-13)21(23)24)20-7-5-19(6-8-20)10-16-17-12(2)25-18-16/h3-4,9H,5-8,10H2,1-2H3
InChIKeyBIZIXUIIHBRNAH-UHFFFAOYSA-N
XLogP1.81
TPSA105.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.81
H-Bond Donors ≤ 50
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

N-cyclopropyl-4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-nitrobenzamide
CID 133342739
1-[4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 55501508
1-[4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 18200038
1-[4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 9340174
3-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 165431847
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
2-[[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26453643
2-[4-(4-acetyl-2-nitrophenyl)piperazin-1-ium-1-yl]-N,N-dimethylacetamide
CID 9339893
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone
CID 79839438
1-[3-nitro-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]phenyl]ethanone
CID 133281286
[4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 24590537

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone (CID 56805703) is 1-[4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone is CC(=O)c1ccc(N2CCN(Cc3noc(C)n3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone?
The InChIKey is BIZIXUIIHBRNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-11(22)13-3-4-14(15(9-13)21(23)24)20-7-5-19(6-8-20)10-16-17-12(2)25-18-16/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 1-[4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone?
1-[4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone has a molecular weight of 345.36 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone is sourced from PubChem (CID 56805703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).