1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-quinoxalin-2-ylsulfanylethanone

C21H22N4O2S — CID 25491118

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-quinoxalin-2-ylsulfanylethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3cnc4ccccc4n3)CC2)cc1
InChIInChI=1S/C21H22N4O2S/c1-27-17-8-6-16(7-9-17)24-10-12-25(13-11-24)21(26)15-28-20-14-22-18-4-2-3-5-19(18)23-20/h2-9,14H,10-13,15H2,1H3
InChIKeyHUUJDMMKHZZURA-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.08
Rot. Bonds5

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-quinoxalin-2-ylsulfanylethanone

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-quinoxalin-2-ylsulfanylethanone (PubChem CID 25491118) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-quinoxalin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-quinoxalin-2-ylsulfanylethanone
PubChem CID25491118
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-quinoxalin-2-ylsulfanylethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3cnc4ccccc4n3)CC2)cc1
InChIInChI=1S/C21H22N4O2S/c1-27-17-8-6-16(7-9-17)24-10-12-25(13-11-24)21(26)15-28-20-14-22-18-4-2-3-5-19(18)23-20/h2-9,14H,10-13,15H2,1H3
InChIKeyHUUJDMMKHZZURA-UHFFFAOYSA-N
XLogP3.08
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 7753218
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate
CID 23744577
[4-(4-methoxyphenyl)piperazin-1-yl]-quinoxalin-2-ylmethanone
CID 18192931
2-(3-benzylquinoxalin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46357691
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 40684880
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 6985939
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 55917636
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 30405484
2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 27443435
2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 78775432
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]cinnolin-4-one
CID 8969458

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-quinoxalin-2-ylsulfanylethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-quinoxalin-2-ylsulfanylethanone (CID 25491118) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-quinoxalin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-quinoxalin-2-ylsulfanylethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-quinoxalin-2-ylsulfanylethanone is COc1ccc(N2CCN(C(=O)CSc3cnc4ccccc4n3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-quinoxalin-2-ylsulfanylethanone?
The InChIKey is HUUJDMMKHZZURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-27-17-8-6-16(7-9-17)24-10-12-25(13-11-24)21(26)15-28-20-14-22-18-4-2-3-5-19(18)23-20/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-quinoxalin-2-ylsulfanylethanone?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-quinoxalin-2-ylsulfanylethanone has a molecular weight of 394.50 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-quinoxalin-2-ylsulfanylethanone is sourced from PubChem (CID 25491118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).