S-[1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl] ethanethioate

C28H30N2O2S — CID 174553408

IUPACS-[1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl] ethanethioate
SMILESCC(=O)SC(Cc1ccccc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H30N2O2S/c1-22(31)33-26(21-23-11-5-2-6-12-23)28(32)30-19-17-29(18-20-30)27(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,26-27H,17-21H2,1H3
InChIKeyJFOONKPGSYJXCQ-UHFFFAOYSA-N
MW458.63 g/mol
LogP4.81
Rot. Bonds7

About S-[1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl] ethanethioate

S-[1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl] ethanethioate (PubChem CID 174553408) has the molecular formula C28H30N2O2S and a molecular weight of 458.63 g/mol. Its IUPAC name is S-[1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl] ethanethioate
PubChem CID174553408
Molecular FormulaC28H30N2O2S
Molecular Weight458.63 g/mol
Exact Mass458.20
IUPAC NameS-[1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl] ethanethioate
SMILESCC(=O)SC(Cc1ccccc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H30N2O2S/c1-22(31)33-26(21-23-11-5-2-6-12-23)28(32)30-19-17-29(18-20-30)27(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,26-27H,17-21H2,1H3
InChIKeyJFOONKPGSYJXCQ-UHFFFAOYSA-N
XLogP4.81
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 69184928
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
1-(4-methylpiperazin-1-yl)-2,3-diphenylpropan-1-one
CID 71449759
(2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92769934
(2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92770642
1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 92760743
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
(4-benzhydrylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 27087822
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687

Frequently Asked Questions

What is the IUPAC name of S-[1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl] ethanethioate?
The IUPAC name of S-[1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl] ethanethioate (CID 174553408) is S-[1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl] ethanethioate.
What is the SMILES notation for S-[1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl] ethanethioate?
The canonical SMILES for S-[1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl] ethanethioate is CC(=O)SC(Cc1ccccc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of S-[1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl] ethanethioate?
The InChIKey is JFOONKPGSYJXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2S/c1-22(31)33-26(21-23-11-5-2-6-12-23)28(32)30-19-17-29(18-20-30)27(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,26-27H,17-21H2,1H3.
What are the key properties of S-[1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl] ethanethioate?
S-[1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl] ethanethioate has a molecular weight of 458.63 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4-benzhydrylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl] ethanethioate is sourced from PubChem (CID 174553408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).