N-(2-amino-2-phenylethyl)-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride

C18H21ClN4O4S — CID 119527887

IUPACN-(2-amino-2-phenylethyl)-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.NC(CNC(=O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C18H20N4O4S.ClH/c19-13(12-5-2-1-3-6-12)11-20-17(23)14-7-4-10-21(14)18(24)15-8-9-16(27-15)22(25)26;/h1-3,5-6,8-9,13-14H,4,7,10-11,19H2,(H,20,23);1H
InChIKeyPZAIJIWRMVZVIB-UHFFFAOYSA-N
MW424.91 g/mol
LogP2.50
Rot. Bonds6

About N-(2-amino-2-phenylethyl)-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride

N-(2-amino-2-phenylethyl)-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 119527887) has the molecular formula C18H21ClN4O4S and a molecular weight of 424.91 g/mol. Its IUPAC name is N-(2-amino-2-phenylethyl)-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-phenylethyl)-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID119527887
Molecular FormulaC18H21ClN4O4S
Molecular Weight424.91 g/mol
Exact Mass424.10
IUPAC NameN-(2-amino-2-phenylethyl)-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.NC(CNC(=O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C18H20N4O4S.ClH/c19-13(12-5-2-1-3-6-12)11-20-17(23)14-7-4-10-21(14)18(24)15-8-9-16(27-15)22(25)26;/h1-3,5-6,8-9,13-14H,4,7,10-11,19H2,(H,20,23);1H
InChIKeyPZAIJIWRMVZVIB-UHFFFAOYSA-N
XLogP2.50
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 52.50
H-Bond Donors ≤ 52
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

N-(2-amino-2-phenylethyl)-1-benzoylpyrrolidine-2-carboxamide;hydrochloride
CID 119529228
1-(5-nitrothiophene-2-carbonyl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119445780
N-(1-aminohexan-2-yl)-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 119665699
(2S)-1-(5-nitrothiophene-2-carbonyl)-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxamide
CID 95765280
N-(2-amino-2-phenylethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 119528962
N-(2-amino-2-phenylethyl)-1-butylsulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119527737
[(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
[3-(methylaminomethyl)piperidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone;hydrochloride
CID 119395700
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 120808177
N-(2-amino-2-phenylethyl)-2-nitrobenzamide
CID 63120393
1-(3-amino-3-phenylpropanoyl)-N-methylpyrrolidine-2-carboxamide
CID 60953494
N-(2-amino-2-phenylethyl)-1-benzoylpiperidine-3-carboxamide
CID 119529448

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-phenylethyl)-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of N-(2-amino-2-phenylethyl)-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride (CID 119527887) is N-(2-amino-2-phenylethyl)-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-amino-2-phenylethyl)-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-(2-amino-2-phenylethyl)-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride is Cl.NC(CNC(=O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])s1)c1ccccc1.
What is the InChIKey of N-(2-amino-2-phenylethyl)-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is PZAIJIWRMVZVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S.ClH/c19-13(12-5-2-1-3-6-12)11-20-17(23)14-7-4-10-21(14)18(24)15-8-9-16(27-15)22(25)26;/h1-3,5-6,8-9,13-14H,4,7,10-11,19H2,(H,20,23);1H.
What are the key properties of N-(2-amino-2-phenylethyl)-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride?
N-(2-amino-2-phenylethyl)-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 424.91 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-phenylethyl)-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 119527887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).