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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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).