3-oxo-2-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]-2,4-dihydroquinoxaline-1-sulfinic acid

C17H24N4O4S — CID 21027828

IUPAC3-oxo-2-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]-2,4-dihydroquinoxaline-1-sulfinic acid
SMILESO=C(CC1C(=O)Nc2ccccc2N1S(=O)O)NCCC1CCNCC1
InChIInChI=1S/C17H24N4O4S/c22-16(19-10-7-12-5-8-18-9-6-12)11-15-17(23)20-13-3-1-2-4-14(13)21(15)26(24)25/h1-4,12,15,18H,5-11H2,(H,19,22)(H,20,23)(H,24,25)
InChIKeyZBEWQWAEVXJBGX-UHFFFAOYSA-N
MW380.47 g/mol
LogP0.85
Rot. Bonds6

About 3-oxo-2-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]-2,4-dihydroquinoxaline-1-sulfinic acid

3-oxo-2-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]-2,4-dihydroquinoxaline-1-sulfinic acid (PubChem CID 21027828) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-oxo-2-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]-2,4-dihydroquinoxaline-1-sulfinic acid.

Molecular Properties

Compound Name3-oxo-2-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]-2,4-dihydroquinoxaline-1-sulfinic acid
PubChem CID21027828
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name3-oxo-2-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]-2,4-dihydroquinoxaline-1-sulfinic acid
SMILESO=C(CC1C(=O)Nc2ccccc2N1S(=O)O)NCCC1CCNCC1
InChIInChI=1S/C17H24N4O4S/c22-16(19-10-7-12-5-8-18-9-6-12)11-15-17(23)20-13-3-1-2-4-14(13)21(15)26(24)25/h1-4,12,15,18H,5-11H2,(H,19,22)(H,20,23)(H,24,25)
InChIKeyZBEWQWAEVXJBGX-UHFFFAOYSA-N
XLogP0.85
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-oxo-2-[2-oxo-2-[2-(1-phenylpiperidin-4-yl)ethylamino]ethyl]-2,4-dihydroquinoxaline-1-sulfinate
CID 21027825
2-[2-[[(2R)-3-(4-iodophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-2,4-dihydroquinoxaline-1-sulfinic acid
CID 58648587
N-[2-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 22064926
2-(2-hydroxyphenyl)-N-(2-piperidin-4-ylethyl)acetamide
CID 80740941
2-[(2R)-1-(2,3-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]ethyl]acetamide
CID 69037733
2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]acetamide
CID 22064838
2-(2-methylphenyl)-N-(2-piperidin-4-ylethyl)acetamide
CID 54943798
2-[1-(2,3-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]ethyl]acetamide
CID 22064886
2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]ethyl]acetamide
CID 69037965
2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-[1-(3,5-dimethyl-2H-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethyl]acetamide
CID 21088966
2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-piperidin-2-ylethyl)acetamide
CID 69041609
2-fluoro-N-(2-piperidin-4-ylethyl)benzamide
CID 54943614

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]-2,4-dihydroquinoxaline-1-sulfinic acid?
The IUPAC name of 3-oxo-2-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]-2,4-dihydroquinoxaline-1-sulfinic acid (CID 21027828) is 3-oxo-2-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]-2,4-dihydroquinoxaline-1-sulfinic acid.
What is the SMILES notation for 3-oxo-2-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]-2,4-dihydroquinoxaline-1-sulfinic acid?
The canonical SMILES for 3-oxo-2-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]-2,4-dihydroquinoxaline-1-sulfinic acid is O=C(CC1C(=O)Nc2ccccc2N1S(=O)O)NCCC1CCNCC1.
What is the InChIKey of 3-oxo-2-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]-2,4-dihydroquinoxaline-1-sulfinic acid?
The InChIKey is ZBEWQWAEVXJBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S/c22-16(19-10-7-12-5-8-18-9-6-12)11-15-17(23)20-13-3-1-2-4-14(13)21(15)26(24)25/h1-4,12,15,18H,5-11H2,(H,19,22)(H,20,23)(H,24,25).
What are the key properties of 3-oxo-2-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]-2,4-dihydroquinoxaline-1-sulfinic acid?
3-oxo-2-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]-2,4-dihydroquinoxaline-1-sulfinic acid has a molecular weight of 380.47 g/mol, XLogP of 0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]-2,4-dihydroquinoxaline-1-sulfinic acid is sourced from PubChem (CID 21027828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).