1-(5-nitrothiophene-2-carbonyl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride

C16H24ClN5O4S — CID 119445780

IUPAC1-(5-nitrothiophene-2-carbonyl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCN1CCNCC1)C1CCCN1C(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C16H23N5O4S.ClH/c22-15(18-7-11-19-9-5-17-6-10-19)12-2-1-8-20(12)16(23)13-3-4-14(26-13)21(24)25;/h3-4,12,17H,1-2,5-11H2,(H,18,22);1H
InChIKeyHSKANNUSSYGJKW-UHFFFAOYSA-N
MW417.92 g/mol
LogP0.70
Rot. Bonds6

About 1-(5-nitrothiophene-2-carbonyl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride

1-(5-nitrothiophene-2-carbonyl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 119445780) has the molecular formula C16H24ClN5O4S and a molecular weight of 417.92 g/mol. Its IUPAC name is 1-(5-nitrothiophene-2-carbonyl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(5-nitrothiophene-2-carbonyl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID119445780
Molecular FormulaC16H24ClN5O4S
Molecular Weight417.92 g/mol
Exact Mass417.12
IUPAC Name1-(5-nitrothiophene-2-carbonyl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCN1CCNCC1)C1CCCN1C(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C16H23N5O4S.ClH/c22-15(18-7-11-19-9-5-17-6-10-19)12-2-1-8-20(12)16(23)13-3-4-14(26-13)21(24)25;/h3-4,12,17H,1-2,5-11H2,(H,18,22);1H
InChIKeyHSKANNUSSYGJKW-UHFFFAOYSA-N
XLogP0.70
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-(2-amino-2-phenylethyl)-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride
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CID 119448407
[(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
(2S)-1-(5-nitrothiophene-2-carbonyl)-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide
CID 95765280
N-(1-aminohexan-2-yl)-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 119665699
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CID 119395700
(5-nitrothiophen-2-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63256853
[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride
CID 120956263
(5-nitrothiophen-2-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 66202829
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 120808177
N-(2-morpholin-4-ylethyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-(5-nitrothiophene-2-carbonyl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of 1-(5-nitrothiophene-2-carbonyl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride (CID 119445780) is 1-(5-nitrothiophene-2-carbonyl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 1-(5-nitrothiophene-2-carbonyl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 1-(5-nitrothiophene-2-carbonyl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(NCCN1CCNCC1)C1CCCN1C(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of 1-(5-nitrothiophene-2-carbonyl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is HSKANNUSSYGJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O4S.ClH/c22-15(18-7-11-19-9-5-17-6-10-19)12-2-1-8-20(12)16(23)13-3-4-14(26-13)21(24)25;/h3-4,12,17H,1-2,5-11H2,(H,18,22);1H.
What are the key properties of 1-(5-nitrothiophene-2-carbonyl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride?
1-(5-nitrothiophene-2-carbonyl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 417.92 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitrothiophene-2-carbonyl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 119445780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).