(5-nitrothiophen-2-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone

C12H16N4O3S — CID 66202829

IUPAC(5-nitrothiophen-2-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CC(N2CCNCC2)C1
InChIInChI=1S/C12H16N4O3S/c17-12(10-1-2-11(20-10)16(18)19)15-7-9(8-15)14-5-3-13-4-6-14/h1-2,9,13H,3-8H2
InChIKeyYVYJFLFMGGMFIC-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.39
Rot. Bonds3

About (5-nitrothiophen-2-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone

(5-nitrothiophen-2-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone (PubChem CID 66202829) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is (5-nitrothiophen-2-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone.

Molecular Properties

Compound Name(5-nitrothiophen-2-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone
PubChem CID66202829
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name(5-nitrothiophen-2-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CC(N2CCNCC2)C1
InChIInChI=1S/C12H16N4O3S/c17-12(10-1-2-11(20-10)16(18)19)15-7-9(8-15)14-5-3-13-4-6-14/h1-2,9,13H,3-8H2
InChIKeyYVYJFLFMGGMFIC-UHFFFAOYSA-N
XLogP0.39
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.39
H-Bond Donors ≤ 51
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

[(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 81468887
[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 62370606
1-[5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)thiophen-2-yl]ethanone;hydrochloride
CID 120997297
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
(5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996833
(5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997241
(3-chloro-4-methylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone
CID 114033539
[2-(4-ethylphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 120740326
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 115774991
[2-(3-chlorophenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride
CID 120801979
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 120656988
(5-nitrothiophen-2-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63256853

Frequently Asked Questions

What is the IUPAC name of (5-nitrothiophen-2-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone?
The IUPAC name of (5-nitrothiophen-2-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone (CID 66202829) is (5-nitrothiophen-2-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone.
What is the SMILES notation for (5-nitrothiophen-2-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone?
The canonical SMILES for (5-nitrothiophen-2-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone is O=C(c1ccc([N+](=O)[O-])s1)N1CC(N2CCNCC2)C1.
What is the InChIKey of (5-nitrothiophen-2-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone?
The InChIKey is YVYJFLFMGGMFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c17-12(10-1-2-11(20-10)16(18)19)15-7-9(8-15)14-5-3-13-4-6-14/h1-2,9,13H,3-8H2.
What are the key properties of (5-nitrothiophen-2-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone?
(5-nitrothiophen-2-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone has a molecular weight of 296.35 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitrothiophen-2-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone is sourced from PubChem (CID 66202829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).