2-benzhydrylsulfanyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone

C25H32N2O2S — CID 23649305

IUPAC2-benzhydrylsulfanyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CSC(c1ccccc1)c1ccccc1)N1CCN(CC2CCOCC2)CC1
InChIInChI=1S/C25H32N2O2S/c28-24(27-15-13-26(14-16-27)19-21-11-17-29-18-12-21)20-30-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,21,25H,11-20H2
InChIKeyWPGQKBZSUYCTQL-UHFFFAOYSA-N
MW424.61 g/mol
LogP4.08
Rot. Bonds7

About 2-benzhydrylsulfanyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone

2-benzhydrylsulfanyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 23649305) has the molecular formula C25H32N2O2S and a molecular weight of 424.61 g/mol. Its IUPAC name is 2-benzhydrylsulfanyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzhydrylsulfanyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone
PubChem CID23649305
Molecular FormulaC25H32N2O2S
Molecular Weight424.61 g/mol
Exact Mass424.22
IUPAC Name2-benzhydrylsulfanyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CSC(c1ccccc1)c1ccccc1)N1CCN(CC2CCOCC2)CC1
InChIInChI=1S/C25H32N2O2S/c28-24(27-15-13-26(14-16-27)19-21-11-17-29-18-12-21)20-30-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,21,25H,11-20H2
InChIKeyWPGQKBZSUYCTQL-UHFFFAOYSA-N
XLogP4.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylsulfanyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-benzhydrylsulfanyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone (CID 23649305) is 2-benzhydrylsulfanyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-benzhydrylsulfanyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-benzhydrylsulfanyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone is O=C(CSC(c1ccccc1)c1ccccc1)N1CCN(CC2CCOCC2)CC1.
What is the InChIKey of 2-benzhydrylsulfanyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is WPGQKBZSUYCTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2S/c28-24(27-15-13-26(14-16-27)19-21-11-17-29-18-12-21)20-30-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,21,25H,11-20H2.
What are the key properties of 2-benzhydrylsulfanyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone?
2-benzhydrylsulfanyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 424.61 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylsulfanyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 23649305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).