1-(4-methylpiperidin-1-yl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone

C17H21N3OS — CID 935829

IUPAC1-(4-methylpiperidin-1-yl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone
SMILESCc1nc2ccccc2nc1SCC(=O)N1CCC(C)CC1
InChIInChI=1S/C17H21N3OS/c1-12-7-9-20(10-8-12)16(21)11-22-17-13(2)18-14-5-3-4-6-15(14)19-17/h3-6,12H,7-11H2,1-2H3
InChIKeyHVIVNCUXWMPBIJ-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.29
Rot. Bonds3

About 1-(4-methylpiperidin-1-yl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone

1-(4-methylpiperidin-1-yl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone (PubChem CID 935829) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone
PubChem CID935829
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name1-(4-methylpiperidin-1-yl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone
SMILESCc1nc2ccccc2nc1SCC(=O)N1CCC(C)CC1
InChIInChI=1S/C17H21N3OS/c1-12-7-9-20(10-8-12)16(21)11-22-17-13(2)18-14-5-3-4-6-15(14)19-17/h3-6,12H,7-11H2,1-2H3
InChIKeyHVIVNCUXWMPBIJ-UHFFFAOYSA-N
XLogP3.29
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-N-methyl-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 2097612
N-cyclohexyl-N-ethyl-2-quinolin-2-ylsulfanylacetamide
CID 2409158
N,N-dimethyl-2-(2-quinoxalinylsulfanyl)acetamide
CID 3749686
2-(3-Methyl-quinolin-2-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 653072
1-(3-Methyl-1-piperidinyl)-2-(2-quinoxalinylthio)ethanone
CID 4134237
2-(6,8-dimethyl-2-oxopyrido[2,3-b][1,4]thiazin-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 16011693
1-[4-(2-Fluorophenyl)piperazin-1-YL]-2-({3-[(4-methylphenyl)methyl]quinoxalin-2-YL}sulfanyl)ethan-1-one
CID 16030273
N-Butyl-N-methyl-2-({3-[(4-methylphenyl)methyl]quinoxalin-2-YL}sulfanyl)acetamide
CID 16030275
N-(3-Methylbutyl)-2-({3-[(4-methylphenyl)methyl]quinoxalin-2-YL}sulfanyl)acetamide
CID 16030403
N-[(4-Methylphenyl)methyl]-2-({3-[(4-methylphenyl)methyl]quinoxalin-2-YL}sulfanyl)acetamide
CID 16030423
2-[(3-Benzylquinoxalin-2-YL)sulfanyl]-N-butylacetamide
CID 16030461
2-[(3-Benzylquinoxalin-2-YL)sulfanyl]-1-(piperidin-1-YL)ethan-1-one
CID 16030465

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone (CID 935829) is 1-(4-methylpiperidin-1-yl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone is Cc1nc2ccccc2nc1SCC(=O)N1CCC(C)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone?
The InChIKey is HVIVNCUXWMPBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-12-7-9-20(10-8-12)16(21)11-22-17-13(2)18-14-5-3-4-6-15(14)19-17/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 1-(4-methylpiperidin-1-yl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone?
1-(4-methylpiperidin-1-yl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone has a molecular weight of 315.44 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone is sourced from PubChem (CID 935829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).