2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoxalin-2-yl]sulfanyl-1-piperidin-1-ylethanone

C22H28N4O2S2 — CID 1201985

IUPAC2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoxalin-2-yl]sulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSc1nc2ccccc2nc1SCC(=O)N1CCCCC1)N1CCCCC1
InChIInChI=1S/C22H28N4O2S2/c27-19(25-11-5-1-6-12-25)15-29-21-22(24-18-10-4-3-9-17(18)23-21)30-16-20(28)26-13-7-2-8-14-26/h3-4,9-10H,1-2,5-8,11-16H2
InChIKeyPBEHOHKOBWOEDJ-UHFFFAOYSA-N
MW444.63 g/mol
LogP3.84
Rot. Bonds6

About 2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoxalin-2-yl]sulfanyl-1-piperidin-1-ylethanone

2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoxalin-2-yl]sulfanyl-1-piperidin-1-ylethanone (PubChem CID 1201985) has the molecular formula C22H28N4O2S2 and a molecular weight of 444.63 g/mol. Its IUPAC name is 2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoxalin-2-yl]sulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoxalin-2-yl]sulfanyl-1-piperidin-1-ylethanone
PubChem CID1201985
Molecular FormulaC22H28N4O2S2
Molecular Weight444.63 g/mol
Exact Mass444.17
IUPAC Name2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoxalin-2-yl]sulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSc1nc2ccccc2nc1SCC(=O)N1CCCCC1)N1CCCCC1
InChIInChI=1S/C22H28N4O2S2/c27-19(25-11-5-1-6-12-25)15-29-21-22(24-18-10-4-3-9-17(18)23-21)30-16-20(28)26-13-7-2-8-14-26/h3-4,9-10H,1-2,5-8,11-16H2
InChIKeyPBEHOHKOBWOEDJ-UHFFFAOYSA-N
XLogP3.84
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoxalin-2-yl]sulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoxalin-2-yl]sulfanyl-1-piperidin-1-ylethanone (CID 1201985) is 2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoxalin-2-yl]sulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoxalin-2-yl]sulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoxalin-2-yl]sulfanyl-1-piperidin-1-ylethanone is O=C(CSc1nc2ccccc2nc1SCC(=O)N1CCCCC1)N1CCCCC1.
What is the InChIKey of 2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoxalin-2-yl]sulfanyl-1-piperidin-1-ylethanone?
The InChIKey is PBEHOHKOBWOEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S2/c27-19(25-11-5-1-6-12-25)15-29-21-22(24-18-10-4-3-9-17(18)23-21)30-16-20(28)26-13-7-2-8-14-26/h3-4,9-10H,1-2,5-8,11-16H2.
What are the key properties of 2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoxalin-2-yl]sulfanyl-1-piperidin-1-ylethanone?
2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoxalin-2-yl]sulfanyl-1-piperidin-1-ylethanone has a molecular weight of 444.63 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoxalin-2-yl]sulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 1201985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).