1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylethanone

C25H26N4O3S — CID 53130137

IUPAC1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)CSc3nccnc3Oc3ccccc3C)CC2)cc1
InChIInChI=1S/C25H26N4O3S/c1-18-5-3-4-6-22(18)32-24-25(27-12-11-26-24)33-17-23(31)29-15-13-28(14-16-29)21-9-7-20(8-10-21)19(2)30/h3-12H,13-17H2,1-2H3
InChIKeyXHJRXRCBMZUPDT-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.22
Rot. Bonds7

About 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylethanone

1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylethanone (PubChem CID 53130137) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylethanone
PubChem CID53130137
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)CSc3nccnc3Oc3ccccc3C)CC2)cc1
InChIInChI=1S/C25H26N4O3S/c1-18-5-3-4-6-22(18)32-24-25(27-12-11-26-24)33-17-23(31)29-15-13-28(14-16-29)21-9-7-20(8-10-21)19(2)30/h3-12H,13-17H2,1-2H3
InChIKeyXHJRXRCBMZUPDT-UHFFFAOYSA-N
XLogP4.22
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylethanone
CID 53130155
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenoxypyrazin-2-yl)sulfanylethanone
CID 46392455
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 8867044
1-(4-phenylpiperazin-1-yl)-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylethanone
CID 46392419
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 8866833
methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate
CID 134069467
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-(2,5-difluorophenyl)sulfanylethanone
CID 9303446
2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 50838812
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone
CID 63681378
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
CID 17479365
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylethanone
CID 50836121
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanylethanone
CID 50838853

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylethanone?
The IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylethanone (CID 53130137) is 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylethanone?
The canonical SMILES for 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylethanone is CC(=O)c1ccc(N2CCN(C(=O)CSc3nccnc3Oc3ccccc3C)CC2)cc1.
What is the InChIKey of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylethanone?
The InChIKey is XHJRXRCBMZUPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-18-5-3-4-6-22(18)32-24-25(27-12-11-26-24)33-17-23(31)29-15-13-28(14-16-29)21-9-7-20(8-10-21)19(2)30/h3-12H,13-17H2,1-2H3.
What are the key properties of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylethanone?
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylethanone has a molecular weight of 462.58 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylethanone is sourced from PubChem (CID 53130137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).