1-[4-(2-amino-2-thiophen-2-ylacetyl)piperazin-1-yl]-3-methylbutan-1-one

C15H23N3O2S — CID 115286671

IUPAC1-[4-(2-amino-2-thiophen-2-ylacetyl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)C(N)c2cccs2)CC1
InChIInChI=1S/C15H23N3O2S/c1-11(2)10-13(19)17-5-7-18(8-6-17)15(20)14(16)12-4-3-9-21-12/h3-4,9,11,14H,5-8,10,16H2,1-2H3
InChIKeyZFFZEGZDTAALJU-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.46
Rot. Bonds4

About 1-[4-(2-amino-2-thiophen-2-ylacetyl)piperazin-1-yl]-3-methylbutan-1-one

1-[4-(2-amino-2-thiophen-2-ylacetyl)piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 115286671) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-[4-(2-amino-2-thiophen-2-ylacetyl)piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2-amino-2-thiophen-2-ylacetyl)piperazin-1-yl]-3-methylbutan-1-one
PubChem CID115286671
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name1-[4-(2-amino-2-thiophen-2-ylacetyl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)C(N)c2cccs2)CC1
InChIInChI=1S/C15H23N3O2S/c1-11(2)10-13(19)17-5-7-18(8-6-17)15(20)14(16)12-4-3-9-21-12/h3-4,9,11,14H,5-8,10,16H2,1-2H3
InChIKeyZFFZEGZDTAALJU-UHFFFAOYSA-N
XLogP1.46
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-amino-2-thiophen-2-ylacetyl)piperazine-1-carboxylate
CID 115286815
2-amino-1-(4-propylpiperazin-1-yl)-2-thiophen-2-ylethanone
CID 115285943
2-amino-1-(4-methylsulfonylpiperazin-1-yl)-2-thiophen-2-ylethanone
CID 115286554
2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-thiophen-2-ylethanone
CID 113279080
2-amino-1-(1,4-thiazepan-4-yl)-2-thiophen-2-ylethanone
CID 115287048
2-amino-1-(3,4-dimethylpiperazin-1-yl)-2-thiophen-2-ylethanone
CID 113279250
1-(2-amino-2-thiophen-2-ylacetyl)-N-methylpiperidine-4-carboxamide
CID 115286098
2-amino-1-(4-tert-butylazepan-1-yl)-2-thiophen-2-ylethanone
CID 115287351
1-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-3-methylbutan-1-one
CID 79024097
(2S)-2-amino-3,3-dimethyl-1-[4-(3-methylbutanoyl)piperazin-1-yl]butan-1-one
CID 61163008
1-[4-(2-amino-1-thiophen-2-ylpropyl)piperazin-1-yl]ethanone
CID 55022240
1-[4-[2-(3-methyl-1,2-thiazol-4-yl)acetyl]piperazin-1-yl]-2-thiophen-2-ylpropan-1-one
CID 166374121

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-2-thiophen-2-ylacetyl)piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(2-amino-2-thiophen-2-ylacetyl)piperazin-1-yl]-3-methylbutan-1-one (CID 115286671) is 1-[4-(2-amino-2-thiophen-2-ylacetyl)piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(2-amino-2-thiophen-2-ylacetyl)piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(2-amino-2-thiophen-2-ylacetyl)piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(C(=O)C(N)c2cccs2)CC1.
What is the InChIKey of 1-[4-(2-amino-2-thiophen-2-ylacetyl)piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is ZFFZEGZDTAALJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-11(2)10-13(19)17-5-7-18(8-6-17)15(20)14(16)12-4-3-9-21-12/h3-4,9,11,14H,5-8,10,16H2,1-2H3.
What are the key properties of 1-[4-(2-amino-2-thiophen-2-ylacetyl)piperazin-1-yl]-3-methylbutan-1-one?
1-[4-(2-amino-2-thiophen-2-ylacetyl)piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 309.44 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-2-thiophen-2-ylacetyl)piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 115286671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).