2-benzhydrylsulfanyl-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone

C26H35N3OS — CID 23649337

IUPAC2-benzhydrylsulfanyl-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCN1CCC(CN2CCN(C(=O)CSC(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C26H35N3OS/c1-27-14-12-22(13-15-27)20-28-16-18-29(19-17-28)25(30)21-31-26(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,22,26H,12-21H2,1H3
InChIKeyRXEOBXJLBUJXSI-UHFFFAOYSA-N
MW437.65 g/mol
LogP4.00
Rot. Bonds7

About 2-benzhydrylsulfanyl-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone

2-benzhydrylsulfanyl-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 23649337) has the molecular formula C26H35N3OS and a molecular weight of 437.65 g/mol. Its IUPAC name is 2-benzhydrylsulfanyl-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzhydrylsulfanyl-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
PubChem CID23649337
Molecular FormulaC26H35N3OS
Molecular Weight437.65 g/mol
Exact Mass437.25
IUPAC Name2-benzhydrylsulfanyl-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCN1CCC(CN2CCN(C(=O)CSC(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C26H35N3OS/c1-27-14-12-22(13-15-27)20-28-16-18-29(19-17-28)25(30)21-31-26(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,22,26H,12-21H2,1H3
InChIKeyRXEOBXJLBUJXSI-UHFFFAOYSA-N
XLogP4.00
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.65
LogP ≤ 54.00
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-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-benzhydrylsulfanyl-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone (CID 23649337) is 2-benzhydrylsulfanyl-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-benzhydrylsulfanyl-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-benzhydrylsulfanyl-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone is CN1CCC(CN2CCN(C(=O)CSC(c3ccccc3)c3ccccc3)CC2)CC1.
What is the InChIKey of 2-benzhydrylsulfanyl-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is RXEOBXJLBUJXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3OS/c1-27-14-12-22(13-15-27)20-28-16-18-29(19-17-28)25(30)21-31-26(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,22,26H,12-21H2,1H3.
What are the key properties of 2-benzhydrylsulfanyl-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?
2-benzhydrylsulfanyl-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 437.65 g/mol, XLogP of 4.00, 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-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 23649337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).