2-cyclopent-2-en-1-yl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone

C16H19N3O4S — CID 46455985

IUPAC2-cyclopent-2-en-1-yl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CC1C=CCC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C16H19N3O4S/c20-14(11-12-3-1-2-4-12)17-7-9-18(10-8-17)16(21)13-5-6-15(24-13)19(22)23/h1,3,5-6,12H,2,4,7-11H2
InChIKeyUDPDNAWXSVFHOU-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.30
Rot. Bonds4

About 2-cyclopent-2-en-1-yl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone

2-cyclopent-2-en-1-yl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 46455985) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-cyclopent-2-en-1-yl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopent-2-en-1-yl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID46455985
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name2-cyclopent-2-en-1-yl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CC1C=CCC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C16H19N3O4S/c20-14(11-12-3-1-2-4-12)17-7-9-18(10-8-17)16(21)13-5-6-15(24-13)19(22)23/h1,3,5-6,12H,2,4,7-11H2
InChIKeyUDPDNAWXSVFHOU-UHFFFAOYSA-N
XLogP2.30
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-cyclopent-2-en-1-yl]-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 94179180
[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 62370606
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
[(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 81468887
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326660
3-(1,3-benzodioxol-5-yl)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 46464755
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 55217648
N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43077005
(2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46456186
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride
CID 119520582
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 115774991
(4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46464889

Frequently Asked Questions

What is the IUPAC name of 2-cyclopent-2-en-1-yl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-cyclopent-2-en-1-yl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone (CID 46455985) is 2-cyclopent-2-en-1-yl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-cyclopent-2-en-1-yl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-cyclopent-2-en-1-yl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone is O=C(CC1C=CCC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1.
What is the InChIKey of 2-cyclopent-2-en-1-yl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is UDPDNAWXSVFHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c20-14(11-12-3-1-2-4-12)17-7-9-18(10-8-17)16(21)13-5-6-15(24-13)19(22)23/h1,3,5-6,12H,2,4,7-11H2.
What are the key properties of 2-cyclopent-2-en-1-yl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone?
2-cyclopent-2-en-1-yl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 349.41 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopent-2-en-1-yl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46455985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).