methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate

C14H20N2O3S — CID 110709188

IUPACmethyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C14H20N2O3S/c1-19-14(18)5-4-13(17)16-8-6-15(7-9-16)11-12-3-2-10-20-12/h2-3,10H,4-9,11H2,1H3
InChIKeyYGOUBTLOXPUCRK-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.35
Rot. Bonds5

About methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate

methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate (PubChem CID 110709188) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate
PubChem CID110709188
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Namemethyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C14H20N2O3S/c1-19-14(18)5-4-13(17)16-8-6-15(7-9-16)11-12-3-2-10-20-12/h2-3,10H,4-9,11H2,1H3
InChIKeyYGOUBTLOXPUCRK-UHFFFAOYSA-N
XLogP1.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate with MolForge

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Related Compounds

methyl 4-(thiophen-2-ylmethyl)piperazine-1-carboxylate
CID 110709201
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869397
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834140
2-sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 146037585
2-(propan-2-ylamino)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 60671249
3-(3-methoxyphenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 110709205
methyl 4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanoate
CID 110709153
2-(butan-2-ylamino)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 60671567
methyl 4-[[2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]butanoate
CID 30965418
3-(cyclopropylamino)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 60945653
N-propan-2-yl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185587
4-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-1-one
CID 81075541

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate?
The IUPAC name of methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate (CID 110709188) is methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate?
The canonical SMILES for methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate is COC(=O)CCC(=O)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate?
The InChIKey is YGOUBTLOXPUCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-19-14(18)5-4-13(17)16-8-6-15(7-9-16)11-12-3-2-10-20-12/h2-3,10H,4-9,11H2,1H3.
What are the key properties of methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate?
methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate has a molecular weight of 296.39 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate is sourced from PubChem (CID 110709188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).