1-(3-methylpiperidin-1-yl)-2-quinoxalin-2-ylsulfanylethanone

C16H19N3OS — CID 4134237

IUPAC1-(3-methylpiperidin-1-yl)-2-quinoxalin-2-ylsulfanylethanone
SMILESCC1CCCN(C(=O)CSc2cnc3ccccc3n2)C1
InChIInChI=1S/C16H19N3OS/c1-12-5-4-8-19(10-12)16(20)11-21-15-9-17-13-6-2-3-7-14(13)18-15/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3
InChIKeyOOAPYKLARLJPAY-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.98
Rot. Bonds3

About 1-(3-methylpiperidin-1-yl)-2-quinoxalin-2-ylsulfanylethanone

1-(3-methylpiperidin-1-yl)-2-quinoxalin-2-ylsulfanylethanone (PubChem CID 4134237) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-(3-methylpiperidin-1-yl)-2-quinoxalin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(3-methylpiperidin-1-yl)-2-quinoxalin-2-ylsulfanylethanone
PubChem CID4134237
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name1-(3-methylpiperidin-1-yl)-2-quinoxalin-2-ylsulfanylethanone
SMILESCC1CCCN(C(=O)CSc2cnc3ccccc3n2)C1
InChIInChI=1S/C16H19N3OS/c1-12-5-4-8-19(10-12)16(20)11-21-15-9-17-13-6-2-3-7-14(13)18-15/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3
InChIKeyOOAPYKLARLJPAY-UHFFFAOYSA-N
XLogP2.98
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Quinoxalin-2-ylsulfanyl)acetic acid
CID 736252
1-(4-Methyl-1-piperidinyl)-2-[(3-methyl-2-quinoxalinyl)thio]ethanone
CID 935829
N,N-dimethyl-2-(2-quinoxalinylsulfanyl)acetamide
CID 3749686
2-(2-Quinoxalinylsulfanyl)propanoic acid
CID 4312795
1-[4-(4-benzylpiperazino)-4-oxobutyl]-1H-pyrido[2,3-b][1,4]thiazin-2(3H)-one
CID 5307854
N-Butyl-N-methyl-2-({3-[(4-methylphenyl)methyl]quinoxalin-2-YL}sulfanyl)acetamide
CID 16030275
2-[(3-Benzylquinoxalin-2-YL)sulfanyl]-1-(piperidin-1-YL)ethan-1-one
CID 16030465
2-[(3-Benzylquinoxalin-2-YL)sulfanyl]-N-(3-methylbutyl)acetamide
CID 16030485
4-(2-Pyridin-2-ylsulfanylacetyl)-1,3-dihydroquinoxalin-2-one
CID 8813148
2-(Methylsulfanyl)quinoxaline
CID 351427
2-({3-[(4-Methylphenyl)methyl]quinoxalin-2-YL}sulfanyl)-1-(4-phenylpiperazin-1-YL)ethan-1-one
CID 16030271
2-[(3-Benzylquinoxalin-2-YL)sulfanyl]-1-(1,2,3,4-tetrahydroquinolin-1-YL)ethan-1-one
CID 16030491

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperidin-1-yl)-2-quinoxalin-2-ylsulfanylethanone?
The IUPAC name of 1-(3-methylpiperidin-1-yl)-2-quinoxalin-2-ylsulfanylethanone (CID 4134237) is 1-(3-methylpiperidin-1-yl)-2-quinoxalin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(3-methylpiperidin-1-yl)-2-quinoxalin-2-ylsulfanylethanone?
The canonical SMILES for 1-(3-methylpiperidin-1-yl)-2-quinoxalin-2-ylsulfanylethanone is CC1CCCN(C(=O)CSc2cnc3ccccc3n2)C1.
What is the InChIKey of 1-(3-methylpiperidin-1-yl)-2-quinoxalin-2-ylsulfanylethanone?
The InChIKey is OOAPYKLARLJPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-12-5-4-8-19(10-12)16(20)11-21-15-9-17-13-6-2-3-7-14(13)18-15/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3.
What are the key properties of 1-(3-methylpiperidin-1-yl)-2-quinoxalin-2-ylsulfanylethanone?
1-(3-methylpiperidin-1-yl)-2-quinoxalin-2-ylsulfanylethanone has a molecular weight of 301.41 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperidin-1-yl)-2-quinoxalin-2-ylsulfanylethanone is sourced from PubChem (CID 4134237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).