(5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

C13H19ClN4O3S — CID 120997241

IUPAC(5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1csc([N+](=O)[O-])c1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C13H18N4O3S.ClH/c18-13(10-7-12(17(19)20)21-9-10)16-4-1-11(8-16)15-5-2-14-3-6-15;/h7,9,11,14H,1-6,8H2;1H
InChIKeyUMPLNXZQGWTLCD-UHFFFAOYSA-N
MW346.84 g/mol
LogP1.20
Rot. Bonds3

About (5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

(5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (PubChem CID 120997241) has the molecular formula C13H19ClN4O3S and a molecular weight of 346.84 g/mol. Its IUPAC name is (5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
PubChem CID120997241
Molecular FormulaC13H19ClN4O3S
Molecular Weight346.84 g/mol
Exact Mass346.09
IUPAC Name(5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1csc([N+](=O)[O-])c1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C13H18N4O3S.ClH/c18-13(10-7-12(17(19)20)21-9-10)16-4-1-11(8-16)15-5-2-14-3-6-15;/h7,9,11,14H,1-6,8H2;1H
InChIKeyUMPLNXZQGWTLCD-UHFFFAOYSA-N
XLogP1.20
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 51.20
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

3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrothiophen-3-yl)methanone
CID 81483358
(3-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996882
(3-bromo-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995986
(3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997266
(5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996833
(3,5-dimethylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994448
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride
CID 119541104
(4-bromothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994398
ethyl 3-nitro-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzoate
CID 120994504
(3R)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 81118673
(3S)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 78925309
(4-fluoro-2-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997859

Frequently Asked Questions

What is the IUPAC name of (5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The IUPAC name of (5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (CID 120997241) is (5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The canonical SMILES for (5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is Cl.O=C(c1csc([N+](=O)[O-])c1)N1CCC(N2CCNCC2)C1.
What is the InChIKey of (5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The InChIKey is UMPLNXZQGWTLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S.ClH/c18-13(10-7-12(17(19)20)21-9-10)16-4-1-11(8-16)15-5-2-14-3-6-15;/h7,9,11,14H,1-6,8H2;1H.
What are the key properties of (5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
(5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride has a molecular weight of 346.84 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120997241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).