1-(3-methoxyphenyl)-4-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperazin-2-one

C20H28N4O4S — CID 42514944

IUPAC1-(3-methoxyphenyl)-4-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperazin-2-one
SMILESCOc1cccc(N2CCN(Cc3cnc(S(C)(=O)=O)n3CC(C)C)CC2=O)c1
InChIInChI=1S/C20H28N4O4S/c1-15(2)12-24-17(11-21-20(24)29(4,26)27)13-22-8-9-23(19(25)14-22)16-6-5-7-18(10-16)28-3/h5-7,10-11,15H,8-9,12-14H2,1-4H3
InChIKeyIDPHRXCNEVGQAX-UHFFFAOYSA-N
MW420.54 g/mol
LogP1.80
Rot. Bonds7

About 1-(3-methoxyphenyl)-4-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperazin-2-one

1-(3-methoxyphenyl)-4-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperazin-2-one (PubChem CID 42514944) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-4-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-4-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperazin-2-one
PubChem CID42514944
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name1-(3-methoxyphenyl)-4-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperazin-2-one
SMILESCOc1cccc(N2CCN(Cc3cnc(S(C)(=O)=O)n3CC(C)C)CC2=O)c1
InChIInChI=1S/C20H28N4O4S/c1-15(2)12-24-17(11-21-20(24)29(4,26)27)13-22-8-9-23(19(25)14-22)16-6-5-7-18(10-16)28-3/h5-7,10-11,15H,8-9,12-14H2,1-4H3
InChIKeyIDPHRXCNEVGQAX-UHFFFAOYSA-N
XLogP1.80
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]-1-phenylpiperazin-2-one
CID 42098185
4-(2-hydroxybutyl)-1-(3-methoxyphenyl)piperazin-2-one
CID 70737370
4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
CID 70739233
1-(3-methoxyphenyl)-4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one
CID 29253890
1-(3-methoxyphenyl)-4-[[(3R)-oxan-3-yl]methyl]piperazin-2-one
CID 124755306
1-(2-methoxy-4-pyridinyl)-4-(1,3-thiazol-5-ylmethyl)piperazin-2-one
CID 155974357
N-(2,3-dimethylphenyl)-3-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]propanamide
CID 91839835
5-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1-(2-methylpropyl)-2-methylsulfonylimidazole
CID 25285275
1-(3-methoxyphenyl)-4-[(3R)-3-phenylbutanoyl]piperazin-2-one
CID 96577420
4-(6-aminopyridine-3-carbonyl)-1-(3-methoxyphenyl)piperazin-2-one
CID 70717844
4-[(2-fluoro-5-methoxyphenyl)methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one
CID 126796157
1-(3-methoxyphenyl)-4-[(2R)-2-phenoxypropanoyl]piperazin-2-one
CID 96571058

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-4-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperazin-2-one?
The IUPAC name of 1-(3-methoxyphenyl)-4-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperazin-2-one (CID 42514944) is 1-(3-methoxyphenyl)-4-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperazin-2-one.
What is the SMILES notation for 1-(3-methoxyphenyl)-4-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperazin-2-one?
The canonical SMILES for 1-(3-methoxyphenyl)-4-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperazin-2-one is COc1cccc(N2CCN(Cc3cnc(S(C)(=O)=O)n3CC(C)C)CC2=O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-4-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperazin-2-one?
The InChIKey is IDPHRXCNEVGQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-15(2)12-24-17(11-21-20(24)29(4,26)27)13-22-8-9-23(19(25)14-22)16-6-5-7-18(10-16)28-3/h5-7,10-11,15H,8-9,12-14H2,1-4H3.
What are the key properties of 1-(3-methoxyphenyl)-4-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperazin-2-one?
1-(3-methoxyphenyl)-4-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperazin-2-one has a molecular weight of 420.54 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-4-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperazin-2-one is sourced from PubChem (CID 42514944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).