1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentan-1-one

C21H28N2O2S — CID 110310564

IUPAC1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentan-1-one
SMILESCOc1cccc(C2CN(C(=O)CCCCc3cccs3)CCN2C)c1
InChIInChI=1S/C21H28N2O2S/c1-22-12-13-23(16-20(22)17-7-5-8-18(15-17)25-2)21(24)11-4-3-9-19-10-6-14-26-19/h5-8,10,14-15,20H,3-4,9,11-13,16H2,1-2H3
InChIKeyBPOWYEDWGMLRAN-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.98
Rot. Bonds7

About 1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentan-1-one

1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentan-1-one (PubChem CID 110310564) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentan-1-one.

Molecular Properties

Compound Name1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentan-1-one
PubChem CID110310564
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentan-1-one
SMILESCOc1cccc(C2CN(C(=O)CCCCc3cccs3)CCN2C)c1
InChIInChI=1S/C21H28N2O2S/c1-22-12-13-23(16-20(22)17-7-5-8-18(15-17)25-2)21(24)11-4-3-9-19-10-6-14-26-19/h5-8,10,14-15,20H,3-4,9,11-13,16H2,1-2H3
InChIKeyBPOWYEDWGMLRAN-UHFFFAOYSA-N
XLogP3.98
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentane-1,5-dione
CID 110310567
1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]butan-1-one
CID 110293250
1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 110310547
(2,6-dimethoxyphenyl)-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]methanone
CID 110293276
3-cyclopropyl-1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 110310562
2-cyclopropyl-1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]propan-1-one
CID 110632008
ethyl 4-(5-thiophen-2-ylpentanoyl)piperazine-1-carboxylate
CID 110297724
[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 110313915
1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 110354832
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one
CID 110420377
1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 110293165
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 2458753

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentan-1-one?
The IUPAC name of 1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentan-1-one (CID 110310564) is 1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentan-1-one.
What is the SMILES notation for 1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentan-1-one?
The canonical SMILES for 1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentan-1-one is COc1cccc(C2CN(C(=O)CCCCc3cccs3)CCN2C)c1.
What is the InChIKey of 1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentan-1-one?
The InChIKey is BPOWYEDWGMLRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-22-12-13-23(16-20(22)17-7-5-8-18(15-17)25-2)21(24)11-4-3-9-19-10-6-14-26-19/h5-8,10,14-15,20H,3-4,9,11-13,16H2,1-2H3.
What are the key properties of 1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentan-1-one?
1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentan-1-one has a molecular weight of 372.53 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentan-1-one is sourced from PubChem (CID 110310564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).