4-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]phenoxy]sulfanylbenzonitrile

C27H27N3O4S — CID 145112927

IUPAC4-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]phenoxy]sulfanylbenzonitrile
SMILESCOc1ccc(CC(=O)N2CCN(c3ccc(OSc4ccc(C#N)cc4)cc3)CC2)cc1OC
InChIInChI=1S/C27H27N3O4S/c1-32-25-12-5-21(17-26(25)33-2)18-27(31)30-15-13-29(14-16-30)22-6-8-23(9-7-22)34-35-24-10-3-20(19-28)4-11-24/h3-12,17H,13-16,18H2,1-2H3
InChIKeyIEFYQVKWBOWALC-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.55
Rot. Bonds8

About 4-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]phenoxy]sulfanylbenzonitrile

4-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]phenoxy]sulfanylbenzonitrile (PubChem CID 145112927) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]phenoxy]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]phenoxy]sulfanylbenzonitrile
PubChem CID145112927
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name4-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]phenoxy]sulfanylbenzonitrile
SMILESCOc1ccc(CC(=O)N2CCN(c3ccc(OSc4ccc(C#N)cc4)cc3)CC2)cc1OC
InChIInChI=1S/C27H27N3O4S/c1-32-25-12-5-21(17-26(25)33-2)18-27(31)30-15-13-29(14-16-30)22-6-8-23(9-7-22)34-35-24-10-3-20(19-28)4-11-24/h3-12,17H,13-16,18H2,1-2H3
InChIKeyIEFYQVKWBOWALC-UHFFFAOYSA-N
XLogP4.55
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-pyridin-3-ylphenyl)sulfanyloxyphenyl]piperazin-1-yl]ethanone;ethane
CID 145112937
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043
2-[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 145112936
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 1108344
5-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 110416988
4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 17490595
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
1-[(3,4-dimethoxyphenyl)methyl]-4-[4-[4-(trifluoromethoxy)phenyl]sulfanyloxyphenyl]piperazine;propane
CID 145113172
2-(3,4-dimethoxyphenyl)-1-[5-[4-(4-methylphenyl)sulfanyloxyphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 145113067
6-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)pyridazin-3-one
CID 53081684
3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one
CID 113075310
2-(3-chloro-4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110767057

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]phenoxy]sulfanylbenzonitrile?
The IUPAC name of 4-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]phenoxy]sulfanylbenzonitrile (CID 145112927) is 4-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]phenoxy]sulfanylbenzonitrile.
What is the SMILES notation for 4-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]phenoxy]sulfanylbenzonitrile?
The canonical SMILES for 4-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]phenoxy]sulfanylbenzonitrile is COc1ccc(CC(=O)N2CCN(c3ccc(OSc4ccc(C#N)cc4)cc3)CC2)cc1OC.
What is the InChIKey of 4-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]phenoxy]sulfanylbenzonitrile?
The InChIKey is IEFYQVKWBOWALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-32-25-12-5-21(17-26(25)33-2)18-27(31)30-15-13-29(14-16-30)22-6-8-23(9-7-22)34-35-24-10-3-20(19-28)4-11-24/h3-12,17H,13-16,18H2,1-2H3.
What are the key properties of 4-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]phenoxy]sulfanylbenzonitrile?
4-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]phenoxy]sulfanylbenzonitrile has a molecular weight of 489.60 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]phenoxy]sulfanylbenzonitrile is sourced from PubChem (CID 145112927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).