2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

C17H26N2O2S — CID 78775432

IUPAC2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSC(C)(C)C)CC2)cc1
InChIInChI=1S/C17H26N2O2S/c1-17(2,3)22-13-16(20)19-11-9-18(10-12-19)14-5-7-15(21-4)8-6-14/h5-8H,9-13H2,1-4H3
InChIKeyGWOLIFYPACVIFC-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.88
Rot. Bonds4

About 2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 78775432) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID78775432
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSC(C)(C)C)CC2)cc1
InChIInChI=1S/C17H26N2O2S/c1-17(2,3)22-13-16(20)19-11-9-18(10-12-19)14-5-7-15(21-4)8-6-14/h5-8H,9-13H2,1-4H3
InChIKeyGWOLIFYPACVIFC-UHFFFAOYSA-N
XLogP2.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 4229850
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 2452057
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 24981528
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 6985939
2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995439
tert-butyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate
CID 113097949
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 7753218

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 78775432) is 2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)CSC(C)(C)C)CC2)cc1.
What is the InChIKey of 2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is GWOLIFYPACVIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-17(2,3)22-13-16(20)19-11-9-18(10-12-19)14-5-7-15(21-4)8-6-14/h5-8H,9-13H2,1-4H3.
What are the key properties of 2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 322.47 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 78775432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).