4-acetyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile

C18H16N4O4S — CID 133456127

IUPAC4-acetyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C18H16N4O4S/c1-12(23)14-3-2-13(11-19)10-15(14)20-6-8-21(9-7-20)18(24)16-4-5-17(27-16)22(25)26/h2-5,10H,6-9H2,1H3
InChIKeySHTAZZIKEQDENY-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.69
Rot. Bonds4

About 4-acetyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile

4-acetyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile (PubChem CID 133456127) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is 4-acetyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile
PubChem CID133456127
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name4-acetyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C18H16N4O4S/c1-12(23)14-3-2-13(11-19)10-15(14)20-6-8-21(9-7-20)18(24)16-4-5-17(27-16)22(25)26/h2-5,10H,6-9H2,1H3
InChIKeySHTAZZIKEQDENY-UHFFFAOYSA-N
XLogP2.69
TPSA107.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.69
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-fluoro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile
CID 133282774
4-acetyl-3-[4-(4-nitrobenzoyl)piperazin-1-yl]benzonitrile
CID 133458447
4-acetyl-3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]benzonitrile
CID 133456096
4-acetyl-3-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]benzonitrile
CID 133456802
4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133466185
5,6-diethyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 133373943
(2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46456186
4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile
CID 106669906
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
(4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46464889
[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 86894253
N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43077005

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile (CID 133456127) is 4-acetyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile is CC(=O)c1ccc(C#N)cc1N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1.
What is the InChIKey of 4-acetyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile?
The InChIKey is SHTAZZIKEQDENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-12(23)14-3-2-13(11-19)10-15(14)20-6-8-21(9-7-20)18(24)16-4-5-17(27-16)22(25)26/h2-5,10H,6-9H2,1H3.
What are the key properties of 4-acetyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile?
4-acetyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile has a molecular weight of 384.42 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133456127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).