1-(4-acetylpiperazin-1-yl)-2-[[4-(2-phenylphenoxy)phenyl]methylsulfanyl]ethanone

C27H28N2O3S — CID 11676972

IUPAC1-(4-acetylpiperazin-1-yl)-2-[[4-(2-phenylphenoxy)phenyl]methylsulfanyl]ethanone
SMILESCC(=O)N1CCN(C(=O)CSCc2ccc(Oc3ccccc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C27H28N2O3S/c1-21(30)28-15-17-29(18-16-28)27(31)20-33-19-22-11-13-24(14-12-22)32-26-10-6-5-9-25(26)23-7-3-2-4-8-23/h2-14H,15-20H2,1H3
InChIKeyQEBNHUJHDGOUSX-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.07
Rot. Bonds7

About 1-(4-acetylpiperazin-1-yl)-2-[[4-(2-phenylphenoxy)phenyl]methylsulfanyl]ethanone

1-(4-acetylpiperazin-1-yl)-2-[[4-(2-phenylphenoxy)phenyl]methylsulfanyl]ethanone (PubChem CID 11676972) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[[4-(2-phenylphenoxy)phenyl]methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[[4-(2-phenylphenoxy)phenyl]methylsulfanyl]ethanone
PubChem CID11676972
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[[4-(2-phenylphenoxy)phenyl]methylsulfanyl]ethanone
SMILESCC(=O)N1CCN(C(=O)CSCc2ccc(Oc3ccccc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C27H28N2O3S/c1-21(30)28-15-17-29(18-16-28)27(31)20-33-19-22-11-13-24(14-12-22)32-26-10-6-5-9-25(26)23-7-3-2-4-8-23/h2-14H,15-20H2,1H3
InChIKeyQEBNHUJHDGOUSX-UHFFFAOYSA-N
XLogP5.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[[4-(2-phenylphenoxy)phenyl]methylsulfanyl]ethanone?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[[4-(2-phenylphenoxy)phenyl]methylsulfanyl]ethanone (CID 11676972) is 1-(4-acetylpiperazin-1-yl)-2-[[4-(2-phenylphenoxy)phenyl]methylsulfanyl]ethanone.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[[4-(2-phenylphenoxy)phenyl]methylsulfanyl]ethanone?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[[4-(2-phenylphenoxy)phenyl]methylsulfanyl]ethanone is CC(=O)N1CCN(C(=O)CSCc2ccc(Oc3ccccc3-c3ccccc3)cc2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[[4-(2-phenylphenoxy)phenyl]methylsulfanyl]ethanone?
The InChIKey is QEBNHUJHDGOUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-21(30)28-15-17-29(18-16-28)27(31)20-33-19-22-11-13-24(14-12-22)32-26-10-6-5-9-25(26)23-7-3-2-4-8-23/h2-14H,15-20H2,1H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[[4-(2-phenylphenoxy)phenyl]methylsulfanyl]ethanone?
1-(4-acetylpiperazin-1-yl)-2-[[4-(2-phenylphenoxy)phenyl]methylsulfanyl]ethanone has a molecular weight of 460.60 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-[[4-(2-phenylphenoxy)phenyl]methylsulfanyl]ethanone is sourced from PubChem (CID 11676972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).