2-(3-benzylquinoxalin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

C28H28N4O2S — CID 46357691

IUPAC2-(3-benzylquinoxalin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3nc4ccccc4nc3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H28N4O2S/c1-34-23-13-11-22(12-14-23)31-15-17-32(18-16-31)27(33)20-35-28-26(19-21-7-3-2-4-8-21)29-24-9-5-6-10-25(24)30-28/h2-14H,15-20H2,1H3
InChIKeyWAVQEVYJVUPZNR-UHFFFAOYSA-N
MW484.63 g/mol
LogP4.67
Rot. Bonds7

About 2-(3-benzylquinoxalin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

2-(3-benzylquinoxalin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 46357691) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is 2-(3-benzylquinoxalin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-benzylquinoxalin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID46357691
Molecular FormulaC28H28N4O2S
Molecular Weight484.63 g/mol
Exact Mass484.19
IUPAC Name2-(3-benzylquinoxalin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3nc4ccccc4nc3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H28N4O2S/c1-34-23-13-11-22(12-14-23)31-15-17-32(18-16-31)27(33)20-35-28-26(19-21-7-3-2-4-8-21)29-24-9-5-6-10-25(24)30-28/h2-14H,15-20H2,1H3
InChIKeyWAVQEVYJVUPZNR-UHFFFAOYSA-N
XLogP4.67
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.67
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-quinoxalin-2-ylsulfanylethanone
CID 25491118
2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 46357731
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 7753218
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-[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
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 16542630
3-[benzyl(methyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109020605
2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46514228
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3,5,8-trimethylquinolin-2-yl)sulfanylethanone
CID 1176183
2-[(7-benzyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 3218851

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylquinoxalin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-benzylquinoxalin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 46357691) is 2-(3-benzylquinoxalin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-benzylquinoxalin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-benzylquinoxalin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)CSc3nc4ccccc4nc3Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-(3-benzylquinoxalin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is WAVQEVYJVUPZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2S/c1-34-23-13-11-22(12-14-23)31-15-17-32(18-16-31)27(33)20-35-28-26(19-21-7-3-2-4-8-21)29-24-9-5-6-10-25(24)30-28/h2-14H,15-20H2,1H3.
What are the key properties of 2-(3-benzylquinoxalin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
2-(3-benzylquinoxalin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 484.63 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylquinoxalin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46357691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).