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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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).