2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone

C28H35N5O2S — CID 22332647

IUPAC2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)CSc3nc4ccccc4nc3N3CC(C)OC(C)C3)CC2)c1C
InChIInChI=1S/C28H35N5O2S/c1-19-8-7-11-25(22(19)4)31-12-14-32(15-13-31)26(34)18-36-28-27(33-16-20(2)35-21(3)17-33)29-23-9-5-6-10-24(23)30-28/h5-11,20-21H,12-18H2,1-4H3
InChIKeyXQFRBVSHWFMMGP-UHFFFAOYSA-N
MW505.69 g/mol
LogP4.30
Rot. Bonds5

About 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone

2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone (PubChem CID 22332647) has the molecular formula C28H35N5O2S and a molecular weight of 505.69 g/mol. Its IUPAC name is 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
PubChem CID22332647
Molecular FormulaC28H35N5O2S
Molecular Weight505.69 g/mol
Exact Mass505.25
IUPAC Name2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)CSc3nc4ccccc4nc3N3CC(C)OC(C)C3)CC2)c1C
InChIInChI=1S/C28H35N5O2S/c1-19-8-7-11-25(22(19)4)31-12-14-32(15-13-31)26(34)18-36-28-27(33-16-20(2)35-21(3)17-33)29-23-9-5-6-10-24(23)30-28/h5-11,20-21H,12-18H2,1-4H3
InChIKeyXQFRBVSHWFMMGP-UHFFFAOYSA-N
XLogP4.30
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.69
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone (CID 22332647) is 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone is Cc1cccc(N2CCN(C(=O)CSc3nc4ccccc4nc3N3CC(C)OC(C)C3)CC2)c1C.
What is the InChIKey of 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
The InChIKey is XQFRBVSHWFMMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2S/c1-19-8-7-11-25(22(19)4)31-12-14-32(15-13-31)26(34)18-36-28-27(33-16-20(2)35-21(3)17-33)29-23-9-5-6-10-24(23)30-28/h5-11,20-21H,12-18H2,1-4H3.
What are the key properties of 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone has a molecular weight of 505.69 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 22332647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).