1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-propan-2-ylsulfanylethanone

C17H26N2O2S — CID 91788757

IUPAC1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-propan-2-ylsulfanylethanone
SMILESCC(C)SCC(=O)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C17H26N2O2S/c1-15(2)22-14-17(20)19-10-8-18(9-11-19)12-13-21-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3
InChIKeyYXTAQYPWODVEIB-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.35
Rot. Bonds7

About 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-propan-2-ylsulfanylethanone

1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-propan-2-ylsulfanylethanone (PubChem CID 91788757) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-propan-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-propan-2-ylsulfanylethanone
PubChem CID91788757
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-propan-2-ylsulfanylethanone
SMILESCC(C)SCC(=O)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C17H26N2O2S/c1-15(2)22-14-17(20)19-10-8-18(9-11-19)12-13-21-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3
InChIKeyYXTAQYPWODVEIB-UHFFFAOYSA-N
XLogP2.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110638149
1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 113074785
4-amino-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one
CID 119833017
2-(2-fluorophenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 78788994
4,4,4-trifluoro-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one
CID 70730336
1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
CID 110638206
1-[4-(3-methylbutyl)piperazin-1-yl]-2-phenoxyethanone
CID 47043100
1-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]pyridin-2-one
CID 86977371
1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 113074770
3-[4-(3-phenoxypropanoyl)piperazin-1-yl]-1-phenylpropan-1-one
CID 110398614
2-(2-chlorophenoxy)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 55361413
1-[3-oxo-3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]pyridin-2-one
CID 78863276

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-propan-2-ylsulfanylethanone?
The IUPAC name of 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-propan-2-ylsulfanylethanone (CID 91788757) is 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-propan-2-ylsulfanylethanone.
What is the SMILES notation for 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-propan-2-ylsulfanylethanone?
The canonical SMILES for 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-propan-2-ylsulfanylethanone is CC(C)SCC(=O)N1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-propan-2-ylsulfanylethanone?
The InChIKey is YXTAQYPWODVEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-15(2)22-14-17(20)19-10-8-18(9-11-19)12-13-21-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3.
What are the key properties of 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-propan-2-ylsulfanylethanone?
1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-propan-2-ylsulfanylethanone has a molecular weight of 322.47 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-propan-2-ylsulfanylethanone is sourced from PubChem (CID 91788757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).