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

C16H13FN4O3S — CID 133282774

IUPAC3-fluoro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)c(F)c1
InChIInChI=1S/C16H13FN4O3S/c17-12-9-11(10-18)1-2-13(12)19-5-7-20(8-6-19)16(22)14-3-4-15(25-14)21(23)24/h1-4,9H,5-8H2
InChIKeyQTQMUEZQFIXKFT-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.63
Rot. Bonds3

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

3-fluoro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile (PubChem CID 133282774) has the molecular formula C16H13FN4O3S and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-fluoro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile
PubChem CID133282774
Molecular FormulaC16H13FN4O3S
Molecular Weight360.37 g/mol
Exact Mass360.07
IUPAC Name3-fluoro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)c(F)c1
InChIInChI=1S/C16H13FN4O3S/c17-12-9-11(10-18)1-2-13(12)19-5-7-20(8-6-19)16(22)14-3-4-15(25-14)21(23)24/h1-4,9H,5-8H2
InChIKeyQTQMUEZQFIXKFT-UHFFFAOYSA-N
XLogP2.63
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-acetyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile
CID 133456127
3-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 822324
3-fluoro-4-[4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile
CID 166328324
4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
CID 6486813
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
3-fluoro-4-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]benzonitrile
CID 2968393
3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793707
3-fluoro-4-[4-(4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile
CID 166180736
N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10230087
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide
CID 11465586
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2868624

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile (CID 133282774) is 3-fluoro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile?
The InChIKey is QTQMUEZQFIXKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O3S/c17-12-9-11(10-18)1-2-13(12)19-5-7-20(8-6-19)16(22)14-3-4-15(25-14)21(23)24/h1-4,9H,5-8H2.
What are the key properties of 3-fluoro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile?
3-fluoro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile has a molecular weight of 360.37 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133282774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).