methyl 2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]benzoate

C18H20N2O3S — CID 113078375

IUPACmethyl 2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C18H20N2O3S/c1-23-18(22)15-6-2-3-7-16(15)19-8-10-20(11-9-19)17(21)13-14-5-4-12-24-14/h2-7,12H,8-11,13H2,1H3
InChIKeyRZXZOZYSPNSDBY-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.43
Rot. Bonds4

About methyl 2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]benzoate

methyl 2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]benzoate (PubChem CID 113078375) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is methyl 2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]benzoate
PubChem CID113078375
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Namemethyl 2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C18H20N2O3S/c1-23-18(22)15-6-2-3-7-16(15)19-8-10-20(11-9-19)17(21)13-14-5-4-12-24-14/h2-7,12H,8-11,13H2,1H3
InChIKeyRZXZOZYSPNSDBY-UHFFFAOYSA-N
XLogP2.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-(2-phenylacetyl)piperazin-1-yl]benzoate
CID 113078376
1-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 113077635
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 108536457
methyl 2-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzoate
CID 113078399
methyl 2-(4-benzoylpiperazin-1-yl)benzoate
CID 113078358
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
methyl 2-[4-(benzylcarbamoyl)piperazin-1-yl]benzoate
CID 113106604
1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796443
3,3-dimethyl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butan-1-one
CID 110818286
methyl 2-[4-(tert-butylcarbamoyl)piperazin-1-yl]benzoate
CID 113110433

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]benzoate (CID 113078375) is methyl 2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]benzoate is COC(=O)c1ccccc1N1CCN(C(=O)Cc2cccs2)CC1.
What is the InChIKey of methyl 2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]benzoate?
The InChIKey is RZXZOZYSPNSDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-23-18(22)15-6-2-3-7-16(15)19-8-10-20(11-9-19)17(21)13-14-5-4-12-24-14/h2-7,12H,8-11,13H2,1H3.
What are the key properties of methyl 2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]benzoate?
methyl 2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]benzoate has a molecular weight of 344.44 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 113078375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).