3-(2-phenoxyethylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

C20H25N3O2S — CID 86931302

IUPAC3-(2-phenoxyethylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCSCCOc1ccccc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H25N3O2S/c24-20(9-16-26-17-15-25-18-6-2-1-3-7-18)23-13-11-22(12-14-23)19-8-4-5-10-21-19/h1-8,10H,9,11-17H2
InChIKeyYHLYOKRTSKQFNS-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.93
Rot. Bonds8

About 3-(2-phenoxyethylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

3-(2-phenoxyethylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 86931302) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 3-(2-phenoxyethylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-phenoxyethylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID86931302
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name3-(2-phenoxyethylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCSCCOc1ccccc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H25N3O2S/c24-20(9-16-26-17-15-25-18-6-2-1-3-7-18)23-13-11-22(12-14-23)19-8-4-5-10-21-19/h1-8,10H,9,11-17H2
InChIKeyYHLYOKRTSKQFNS-UHFFFAOYSA-N
XLogP2.93
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-phenoxy-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one
CID 45193412
N-(3-phenoxypropyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108883277
4-amino-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 22692257
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 719964
3-[4-(2-methoxyethyl)piperazin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 86924247
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
4-phenoxy-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 56537482
3-(1-methyltetrazol-5-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 47024708
2-pyridin-2-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110696951
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
2-(4-ethoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 52892178

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenoxyethylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(2-phenoxyethylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 86931302) is 3-(2-phenoxyethylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-phenoxyethylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(2-phenoxyethylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is O=C(CCSCCOc1ccccc1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-(2-phenoxyethylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is YHLYOKRTSKQFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c24-20(9-16-26-17-15-25-18-6-2-1-3-7-18)23-13-11-22(12-14-23)19-8-4-5-10-21-19/h1-8,10H,9,11-17H2.
What are the key properties of 3-(2-phenoxyethylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
3-(2-phenoxyethylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 371.51 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenoxyethylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 86931302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).