[3-(methylaminomethyl)piperidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone;hydrochloride

C17H25ClN4O4S — CID 119395700

IUPAC[3-(methylaminomethyl)piperidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)C2CCCN2C(=O)c2ccc([N+](=O)[O-])s2)C1.Cl
InChIInChI=1S/C17H24N4O4S.ClH/c1-18-10-12-4-2-8-19(11-12)16(22)13-5-3-9-20(13)17(23)14-6-7-15(26-14)21(24)25;/h6-7,12-13,18H,2-5,8-11H2,1H3;1H
InChIKeyPYZIPMQXINVONY-UHFFFAOYSA-N
MW416.93 g/mol
LogP2.14
Rot. Bonds5

About [3-(methylaminomethyl)piperidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone;hydrochloride

[3-(methylaminomethyl)piperidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone;hydrochloride (PubChem CID 119395700) has the molecular formula C17H25ClN4O4S and a molecular weight of 416.93 g/mol. Its IUPAC name is [3-(methylaminomethyl)piperidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(methylaminomethyl)piperidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone;hydrochloride
PubChem CID119395700
Molecular FormulaC17H25ClN4O4S
Molecular Weight416.93 g/mol
Exact Mass416.13
IUPAC Name[3-(methylaminomethyl)piperidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)C2CCCN2C(=O)c2ccc([N+](=O)[O-])s2)C1.Cl
InChIInChI=1S/C17H24N4O4S.ClH/c1-18-10-12-4-2-8-19(11-12)16(22)13-5-3-9-20(13)17(23)14-6-7-15(26-14)21(24)25;/h6-7,12-13,18H,2-5,8-11H2,1H3;1H
InChIKeyPYZIPMQXINVONY-UHFFFAOYSA-N
XLogP2.14
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 52.14
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

[(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
(5-bromothiophen-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61206369
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 120808177
[3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119395271
1-[2-[3-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone
CID 119396751
[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 62370606
[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538641
[(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 81468887
[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397972
(2-chloro-6-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 63658972
(4-ethyl-3-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398471
1-(5-nitrothiophene-2-carbonyl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119445780

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone;hydrochloride?
The IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone;hydrochloride (CID 119395700) is [3-(methylaminomethyl)piperidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone;hydrochloride.
What is the SMILES notation for [3-(methylaminomethyl)piperidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone;hydrochloride?
The canonical SMILES for [3-(methylaminomethyl)piperidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone;hydrochloride is CNCC1CCCN(C(=O)C2CCCN2C(=O)c2ccc([N+](=O)[O-])s2)C1.Cl.
What is the InChIKey of [3-(methylaminomethyl)piperidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone;hydrochloride?
The InChIKey is PYZIPMQXINVONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S.ClH/c1-18-10-12-4-2-8-19(11-12)16(22)13-5-3-9-20(13)17(23)14-6-7-15(26-14)21(24)25;/h6-7,12-13,18H,2-5,8-11H2,1H3;1H.
What are the key properties of [3-(methylaminomethyl)piperidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone;hydrochloride?
[3-(methylaminomethyl)piperidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone;hydrochloride has a molecular weight of 416.93 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)piperidin-1-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone;hydrochloride is sourced from PubChem (CID 119395700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).