2-[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C24H26N4O3S — CID 145112936

IUPAC2-[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1cc(CC(=O)N2CCN(c3ncccn3)CC2)ccc1OSc1ccc(C)cc1
InChIInChI=1S/C24H26N4O3S/c1-18-4-7-20(8-5-18)32-31-21-9-6-19(16-22(21)30-2)17-23(29)27-12-14-28(15-13-27)24-25-10-3-11-26-24/h3-11,16H,12-15,17H2,1-2H3
InChIKeyPAEIMCSFJSEZKP-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.77
Rot. Bonds7

About 2-[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 145112936) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID145112936
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name2-[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1cc(CC(=O)N2CCN(c3ncccn3)CC2)ccc1OSc1ccc(C)cc1
InChIInChI=1S/C24H26N4O3S/c1-18-4-7-20(8-5-18)32-31-21-9-6-19(16-22(21)30-2)17-23(29)27-12-14-28(15-13-27)24-25-10-3-11-26-24/h3-11,16H,12-15,17H2,1-2H3
InChIKeyPAEIMCSFJSEZKP-UHFFFAOYSA-N
XLogP3.77
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.77
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-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 9201050
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(2-methoxy-5-methylphenyl)acetate
CID 8543377
2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-pyridin-3-ylphenyl)sulfanyloxyphenyl]piperazin-1-yl]ethanone;ethane
CID 145112937
2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109003047
N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108949887
2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8682026
3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109027810
4-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]phenoxy]sulfanylbenzonitrile
CID 145112927
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 113076732
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110649068
2-(4-ethoxyphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17249493

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 145112936) is 2-[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is COc1cc(CC(=O)N2CCN(c3ncccn3)CC2)ccc1OSc1ccc(C)cc1.
What is the InChIKey of 2-[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is PAEIMCSFJSEZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-18-4-7-20(8-5-18)32-31-21-9-6-19(16-22(21)30-2)17-23(29)27-12-14-28(15-13-27)24-25-10-3-11-26-24/h3-11,16H,12-15,17H2,1-2H3.
What are the key properties of 2-[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 450.56 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 145112936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).