[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

C21H26N2O3S — CID 55385629

IUPAC[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cccc(CN2CCN(C(=O)COC(=O)c3cc(C)sc3C)CC2)c1
InChIInChI=1S/C21H26N2O3S/c1-15-5-4-6-18(11-15)13-22-7-9-23(10-8-22)20(24)14-26-21(25)19-12-16(2)27-17(19)3/h4-6,11-12H,7-10,13-14H2,1-3H3
InChIKeyOKKCGIHHWQHVGR-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.17
Rot. Bonds5

About [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (PubChem CID 55385629) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
PubChem CID55385629
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cccc(CN2CCN(C(=O)COC(=O)c3cc(C)sc3C)CC2)c1
InChIInChI=1S/C21H26N2O3S/c1-15-5-4-6-18(11-15)13-22-7-9-23(10-8-22)20(24)14-26-21(25)19-12-16(2)27-17(19)3/h4-6,11-12H,7-10,13-14H2,1-3H3
InChIKeyOKKCGIHHWQHVGR-UHFFFAOYSA-N
XLogP3.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 55374658
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
CID 55356239
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 55356323
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55356059
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 55478949
5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-5-oxopentanamide
CID 86776999
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 39907965
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78793298
2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 119832324
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 134017425
2-(4-chlorophenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366047
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325349

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (CID 55385629) is [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate is Cc1cccc(CN2CCN(C(=O)COC(=O)c3cc(C)sc3C)CC2)c1.
What is the InChIKey of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is OKKCGIHHWQHVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-15-5-4-6-18(11-15)13-22-7-9-23(10-8-22)20(24)14-26-21(25)19-12-16(2)27-17(19)3/h4-6,11-12H,7-10,13-14H2,1-3H3.
What are the key properties of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 386.52 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 55385629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).