1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-(1-methylsulfonylpiperidin-4-yl)ethanone

C19H27N3O4S — CID 118080246

IUPAC1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-(1-methylsulfonylpiperidin-4-yl)ethanone
SMILESCC(=O)N1c2ccccc2N(C(=O)CC2CCN(S(C)(=O)=O)CC2)C[C@@H]1C
InChIInChI=1S/C19H27N3O4S/c1-14-13-21(17-6-4-5-7-18(17)22(14)15(2)23)19(24)12-16-8-10-20(11-9-16)27(3,25)26/h4-7,14,16H,8-13H2,1-3H3/t14-/m0/s1
InChIKeyXVJNKSYBBJJLIG-AWEZNQCLSA-N
MW393.51 g/mol
LogP1.84
Rot. Bonds3

About 1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-(1-methylsulfonylpiperidin-4-yl)ethanone

1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-(1-methylsulfonylpiperidin-4-yl)ethanone (PubChem CID 118080246) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-(1-methylsulfonylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-(1-methylsulfonylpiperidin-4-yl)ethanone
PubChem CID118080246
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Name1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-(1-methylsulfonylpiperidin-4-yl)ethanone
SMILESCC(=O)N1c2ccccc2N(C(=O)CC2CCN(S(C)(=O)=O)CC2)C[C@@H]1C
InChIInChI=1S/C19H27N3O4S/c1-14-13-21(17-6-4-5-7-18(17)22(14)15(2)23)19(24)12-16-8-10-20(11-9-16)27(3,25)26/h4-7,14,16H,8-13H2,1-3H3/t14-/m0/s1
InChIKeyXVJNKSYBBJJLIG-AWEZNQCLSA-N
XLogP1.84
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-(1-methylsulfonylpiperidin-4-yl)ethanone?
The IUPAC name of 1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-(1-methylsulfonylpiperidin-4-yl)ethanone (CID 118080246) is 1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-(1-methylsulfonylpiperidin-4-yl)ethanone.
What is the SMILES notation for 1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-(1-methylsulfonylpiperidin-4-yl)ethanone?
The canonical SMILES for 1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-(1-methylsulfonylpiperidin-4-yl)ethanone is CC(=O)N1c2ccccc2N(C(=O)CC2CCN(S(C)(=O)=O)CC2)C[C@@H]1C.
What is the InChIKey of 1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-(1-methylsulfonylpiperidin-4-yl)ethanone?
The InChIKey is XVJNKSYBBJJLIG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-14-13-21(17-6-4-5-7-18(17)22(14)15(2)23)19(24)12-16-8-10-20(11-9-16)27(3,25)26/h4-7,14,16H,8-13H2,1-3H3/t14-/m0/s1.
What are the key properties of 1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-(1-methylsulfonylpiperidin-4-yl)ethanone?
1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-(1-methylsulfonylpiperidin-4-yl)ethanone has a molecular weight of 393.51 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-(1-methylsulfonylpiperidin-4-yl)ethanone is sourced from PubChem (CID 118080246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).