2-benzhydrylsulfanyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone

C28H32N2OS — CID 118643967

IUPAC2-benzhydrylsulfanyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
SMILESO=C(CSC(c1ccccc1)c1ccccc1)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C28H32N2OS/c31-27(23-32-28(25-14-6-2-7-15-25)26-16-8-3-9-17-26)30-21-19-29(20-22-30)18-10-13-24-11-4-1-5-12-24/h1-9,11-12,14-17,28H,10,13,18-23H2
InChIKeyGDQGBNUPTWWVQR-UHFFFAOYSA-N
MW444.64 g/mol
LogP5.29
Rot. Bonds9

About 2-benzhydrylsulfanyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone

2-benzhydrylsulfanyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone (PubChem CID 118643967) has the molecular formula C28H32N2OS and a molecular weight of 444.64 g/mol. Its IUPAC name is 2-benzhydrylsulfanyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzhydrylsulfanyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
PubChem CID118643967
Molecular FormulaC28H32N2OS
Molecular Weight444.64 g/mol
Exact Mass444.22
IUPAC Name2-benzhydrylsulfanyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
SMILESO=C(CSC(c1ccccc1)c1ccccc1)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C28H32N2OS/c31-27(23-32-28(25-14-6-2-7-15-25)26-16-8-3-9-17-26)30-21-19-29(20-22-30)18-10-13-24-11-4-1-5-12-24/h1-9,11-12,14-17,28H,10,13,18-23H2
InChIKeyGDQGBNUPTWWVQR-UHFFFAOYSA-N
XLogP5.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylsulfanyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-benzhydrylsulfanyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone (CID 118643967) is 2-benzhydrylsulfanyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-benzhydrylsulfanyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-benzhydrylsulfanyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone is O=C(CSC(c1ccccc1)c1ccccc1)N1CCN(CCCc2ccccc2)CC1.
What is the InChIKey of 2-benzhydrylsulfanyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
The InChIKey is GDQGBNUPTWWVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2OS/c31-27(23-32-28(25-14-6-2-7-15-25)26-16-8-3-9-17-26)30-21-19-29(20-22-30)18-10-13-24-11-4-1-5-12-24/h1-9,11-12,14-17,28H,10,13,18-23H2.
What are the key properties of 2-benzhydrylsulfanyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
2-benzhydrylsulfanyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone has a molecular weight of 444.64 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylsulfanyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 118643967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).