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

C16H25N3O3S — CID 30965418

IUPACmethyl 4-[[2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1CCN(Cc2cccs2)CC1
InChIInChI=1S/C16H25N3O3S/c1-22-16(21)5-2-6-17-15(20)13-19-9-7-18(8-10-19)12-14-4-3-11-23-14/h3-4,11H,2,5-10,12-13H2,1H3,(H,17,20)
InChIKeyKMGIGJJEEXLABF-UHFFFAOYSA-N
MW339.46 g/mol
LogP0.94
Rot. Bonds8

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

methyl 4-[[2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]butanoate (PubChem CID 30965418) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is methyl 4-[[2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]butanoate
PubChem CID30965418
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Namemethyl 4-[[2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1CCN(Cc2cccs2)CC1
InChIInChI=1S/C16H25N3O3S/c1-22-16(21)5-2-6-17-15(20)13-19-9-7-18(8-10-19)12-14-4-3-11-23-14/h3-4,11H,2,5-10,12-13H2,1H3,(H,17,20)
InChIKeyKMGIGJJEEXLABF-UHFFFAOYSA-N
XLogP0.94
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-phenylpropyl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetamide
CID 8720581
N-[2-(2-methylphenyl)ethyl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetamide
CID 8834788
methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate
CID 110709188
methyl 4-(thiophen-2-ylmethyl)piperazine-1-carboxylate
CID 110709201
N-(3-methoxypropyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185583
N-[[4-(ethoxymethyl)phenyl]methyl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetamide
CID 87013977
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 30733019
N-[(3-fluoro-4-methylphenyl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetamide
CID 30645182
methyl 4-[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate
CID 30738857
4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide
CID 119865435
N-(3,5-dimethylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetamide
CID 8720543
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9026865

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]butanoate (CID 30965418) is methyl 4-[[2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CN1CCN(Cc2cccs2)CC1.
What is the InChIKey of methyl 4-[[2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]butanoate?
The InChIKey is KMGIGJJEEXLABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-22-16(21)5-2-6-17-15(20)13-19-9-7-18(8-10-19)12-14-4-3-11-23-14/h3-4,11H,2,5-10,12-13H2,1H3,(H,17,20).
What are the key properties of methyl 4-[[2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]butanoate?
methyl 4-[[2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]butanoate has a molecular weight of 339.46 g/mol, XLogP of 0.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetyl]amino]butanoate is sourced from PubChem (CID 30965418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).