2-benzhydrylsulfanyl-1-[2,6-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone

C27H36N2O2S — CID 23649302

IUPAC2-benzhydrylsulfanyl-1-[2,6-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone
SMILESCC1CN(CC2CCOCC2)CC(C)N1C(=O)CSC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H36N2O2S/c1-21-17-28(19-23-13-15-31-16-14-23)18-22(2)29(21)26(30)20-32-27(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-12,21-23,27H,13-20H2,1-2H3
InChIKeySADVYDBZEFHSIS-UHFFFAOYSA-N
MW452.66 g/mol
LogP4.86
Rot. Bonds7

About 2-benzhydrylsulfanyl-1-[2,6-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone

2-benzhydrylsulfanyl-1-[2,6-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 23649302) has the molecular formula C27H36N2O2S and a molecular weight of 452.66 g/mol. Its IUPAC name is 2-benzhydrylsulfanyl-1-[2,6-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzhydrylsulfanyl-1-[2,6-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone
PubChem CID23649302
Molecular FormulaC27H36N2O2S
Molecular Weight452.66 g/mol
Exact Mass452.25
IUPAC Name2-benzhydrylsulfanyl-1-[2,6-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone
SMILESCC1CN(CC2CCOCC2)CC(C)N1C(=O)CSC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H36N2O2S/c1-21-17-28(19-23-13-15-31-16-14-23)18-22(2)29(21)26(30)20-32-27(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-12,21-23,27H,13-20H2,1-2H3
InChIKeySADVYDBZEFHSIS-UHFFFAOYSA-N
XLogP4.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.66
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylsulfanyl-1-[2,6-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-benzhydrylsulfanyl-1-[2,6-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone (CID 23649302) is 2-benzhydrylsulfanyl-1-[2,6-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-benzhydrylsulfanyl-1-[2,6-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-benzhydrylsulfanyl-1-[2,6-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone is CC1CN(CC2CCOCC2)CC(C)N1C(=O)CSC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydrylsulfanyl-1-[2,6-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is SADVYDBZEFHSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2S/c1-21-17-28(19-23-13-15-31-16-14-23)18-22(2)29(21)26(30)20-32-27(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-12,21-23,27H,13-20H2,1-2H3.
What are the key properties of 2-benzhydrylsulfanyl-1-[2,6-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone?
2-benzhydrylsulfanyl-1-[2,6-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 452.66 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylsulfanyl-1-[2,6-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 23649302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).