(2,5-dimethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone

C11H15N3O3S — CID 64979919

IUPAC(2,5-dimethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone
SMILESCC1CN(C(=O)c2csc([N+](=O)[O-])c2)C(C)CN1
InChIInChI=1S/C11H15N3O3S/c1-7-5-13(8(2)4-12-7)11(15)9-3-10(14(16)17)18-6-9/h3,6-8,12H,4-5H2,1-2H3
InChIKeyAWLSUBUXYWPUPR-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.48
Rot. Bonds2

About (2,5-dimethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone

(2,5-dimethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone (PubChem CID 64979919) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is (2,5-dimethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone.

Molecular Properties

Compound Name(2,5-dimethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone
PubChem CID64979919
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name(2,5-dimethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone
SMILESCC1CN(C(=O)c2csc([N+](=O)[O-])c2)C(C)CN1
InChIInChI=1S/C11H15N3O3S/c1-7-5-13(8(2)4-12-7)11(15)9-3-10(14(16)17)18-6-9/h3,6-8,12H,4-5H2,1-2H3
InChIKeyAWLSUBUXYWPUPR-UHFFFAOYSA-N
XLogP1.48
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2,5-diethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone
CID 64978377
(3,5-dihydroxyphenyl)-(2,5-dimethylpiperazin-1-yl)methanone
CID 107702962
2-methyl-1-(5-nitrothiophene-3-carbonyl)piperidine-4-carboxylic acid
CID 106741968
(2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methanone
CID 64979494
1-(5-nitrothiophene-3-carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107432774
(3-chlorophenyl)-(2,5-dimethylpiperazin-1-yl)methanone
CID 64980085
(3-ethyl-4-hydroxypyrrolidin-1-yl)-(5-nitrothiophen-3-yl)methanone
CID 75392765
1,3-benzodioxol-5-yl-(2,5-dimethylpiperazin-1-yl)methanone
CID 64980042
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrothiophen-3-yl)methanone
CID 81483358
5-nitrothiophene-3-carboxylate
CID 6975462
(2,5-dimethylpiperazin-1-yl)-(5-methylthiophen-2-yl)methanone
CID 64979980
5-[oxido(oxo)(15N)(15N)azaniumyl]thiophene-3-carboxamide
CID 10535215

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone?
The IUPAC name of (2,5-dimethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone (CID 64979919) is (2,5-dimethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone.
What is the SMILES notation for (2,5-dimethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone?
The canonical SMILES for (2,5-dimethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone is CC1CN(C(=O)c2csc([N+](=O)[O-])c2)C(C)CN1.
What is the InChIKey of (2,5-dimethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone?
The InChIKey is AWLSUBUXYWPUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-7-5-13(8(2)4-12-7)11(15)9-3-10(14(16)17)18-6-9/h3,6-8,12H,4-5H2,1-2H3.
What are the key properties of (2,5-dimethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone?
(2,5-dimethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone has a molecular weight of 269.33 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone is sourced from PubChem (CID 64979919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).