1-(4-benzylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone

C25H26N2OS — CID 2886195

IUPAC1-(4-benzylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone
SMILESO=C(C(Sc1ccccc1)c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H26N2OS/c28-25(27-18-16-26(17-19-27)20-21-10-4-1-5-11-21)24(22-12-6-2-7-13-22)29-23-14-8-3-9-15-23/h1-15,24H,16-20H2
InChIKeyJLDSCBGMMWJKRU-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.86
Rot. Bonds6

About 1-(4-benzylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone

1-(4-benzylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone (PubChem CID 2886195) has the molecular formula C25H26N2OS and a molecular weight of 402.56 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone
PubChem CID2886195
Molecular FormulaC25H26N2OS
Molecular Weight402.56 g/mol
Exact Mass402.18
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone
SMILESO=C(C(Sc1ccccc1)c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H26N2OS/c28-25(27-18-16-26(17-19-27)20-21-10-4-1-5-11-21)24(22-12-6-2-7-13-22)29-23-14-8-3-9-15-23/h1-15,24H,16-20H2
InChIKeyJLDSCBGMMWJKRU-UHFFFAOYSA-N
XLogP4.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone (CID 2886195) is 1-(4-benzylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone is O=C(C(Sc1ccccc1)c1ccccc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone?
The InChIKey is JLDSCBGMMWJKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2OS/c28-25(27-18-16-26(17-19-27)20-21-10-4-1-5-11-21)24(22-12-6-2-7-13-22)29-23-14-8-3-9-15-23/h1-15,24H,16-20H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone?
1-(4-benzylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone has a molecular weight of 402.56 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone is sourced from PubChem (CID 2886195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).