1-[3-[4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one

C20H20N4O5S — CID 46456227

IUPAC1-[3-[4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESO=C(c1cccc(N2CCCC2=O)c1)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C20H20N4O5S/c25-17-5-2-8-23(17)15-4-1-3-14(13-15)19(26)21-9-11-22(12-10-21)20(27)16-6-7-18(30-16)24(28)29/h1,3-4,6-7,13H,2,5,8-12H2
InChIKeyAGWAMSDFWDFLMW-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.38
Rot. Bonds4

About 1-[3-[4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one

1-[3-[4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one (PubChem CID 46456227) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 1-[3-[4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
PubChem CID46456227
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name1-[3-[4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESO=C(c1cccc(N2CCCC2=O)c1)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C20H20N4O5S/c25-17-5-2-8-23(17)15-4-1-3-14(13-15)19(26)21-9-11-22(12-10-21)20(27)16-6-7-18(30-16)24(28)29/h1,3-4,6-7,13H,2,5,8-12H2
InChIKeyAGWAMSDFWDFLMW-UHFFFAOYSA-N
XLogP2.38
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.38
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

1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
1-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]pyrrolidin-2-one
CID 3240026
1-[3-(4-benzoylpiperidine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 18145970
(4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46464889
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
1-[3-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]pyrrolidin-2-one
CID 110309326
2-[1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylic acid
CID 167959146
1-[3-[(6R)-4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one
CID 97130043
1-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 55432883
1-[3-[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 110308578
1-[3-(2,3-dihydroindole-1-carbonyl)phenyl]pyrrolidin-2-one
CID 27825940
(3S,4S)-4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120953582

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one (CID 46456227) is 1-[3-[4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one is O=C(c1cccc(N2CCCC2=O)c1)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1.
What is the InChIKey of 1-[3-[4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one?
The InChIKey is AGWAMSDFWDFLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c25-17-5-2-8-23(17)15-4-1-3-14(13-15)19(26)21-9-11-22(12-10-21)20(27)16-6-7-18(30-16)24(28)29/h1,3-4,6-7,13H,2,5,8-12H2.
What are the key properties of 1-[3-[4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one?
1-[3-[4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one has a molecular weight of 428.47 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 46456227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).