1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone

C26H35N3O3S — CID 58118085

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone
SMILESCOc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(SC)cc4)CC3)CC2)cc1
InChIInChI=1S/C26H35N3O3S/c1-31-23-11-7-22(8-12-23)28-15-17-29(18-16-28)26(30)19-32-24-9-3-20(4-10-24)27-21-5-13-25(33-2)14-6-21/h5-8,11-14,20,24,27H,3-4,9-10,15-19H2,1-2H3
InChIKeyWEFIDCAABOVCEA-UHFFFAOYSA-N
MW469.65 g/mol
LogP4.51
Rot. Bonds8

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone (PubChem CID 58118085) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone
PubChem CID58118085
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone
SMILESCOc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(SC)cc4)CC3)CC2)cc1
InChIInChI=1S/C26H35N3O3S/c1-31-23-11-7-22(8-12-23)28-15-17-29(18-16-28)26(30)19-32-24-9-3-20(4-10-24)27-21-5-13-25(33-2)14-6-21/h5-8,11-14,20,24,27H,3-4,9-10,15-19H2,1-2H3
InChIKeyWEFIDCAABOVCEA-UHFFFAOYSA-N
XLogP4.51
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxyethanone);1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone;2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxy-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone;2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone;1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone
CID 160840149
2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118449
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone
CID 58118077
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide
CID 18126812
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118347
2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 58118367
[2-(cyclopropylamino)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 109247542
2-amino-5-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 143820618
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 88983886
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
[2-(4-methoxyanilino)-2-oxoethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium
CID 8593005

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone (CID 58118085) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone is COc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(SC)cc4)CC3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone?
The InChIKey is WEFIDCAABOVCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-31-23-11-7-22(8-12-23)28-15-17-29(18-16-28)26(30)19-32-24-9-3-20(4-10-24)27-21-5-13-25(33-2)14-6-21/h5-8,11-14,20,24,27H,3-4,9-10,15-19H2,1-2H3.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone has a molecular weight of 469.65 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone is sourced from PubChem (CID 58118085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).