3,3-dimethyl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butan-1-one

C16H24N2O2S — CID 110818286

IUPAC3,3-dimethyl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C16H24N2O2S/c1-16(2,3)12-15(20)18-8-6-17(7-9-18)14(19)11-13-5-4-10-21-13/h4-5,10H,6-9,11-12H2,1-3H3
InChIKeyZGCBHAAMJNXDJN-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.40
Rot. Bonds3

About 3,3-dimethyl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butan-1-one

3,3-dimethyl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butan-1-one (PubChem CID 110818286) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butan-1-one
PubChem CID110818286
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3,3-dimethyl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C16H24N2O2S/c1-16(2,3)12-15(20)18-8-6-17(7-9-18)14(19)11-13-5-4-10-21-13/h4-5,10H,6-9,11-12H2,1-3H3
InChIKeyZGCBHAAMJNXDJN-UHFFFAOYSA-N
XLogP2.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796443
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 108536457
N-tert-butyl-4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxamide
CID 110811554
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 8922837
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-thiophen-2-ylethanone
CID 110721392
2-(2-fluorophenyl)-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110818292
2-thiophen-2-yl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110802602
1-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 113003840
1-(4-hydroxyiminopiperidin-1-yl)-2-thiophen-2-ylethanone
CID 24703567
1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 70787649
1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 23770821

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butan-1-one (CID 110818286) is 3,3-dimethyl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butan-1-one is CC(C)(C)CC(=O)N1CCN(C(=O)Cc2cccs2)CC1.
What is the InChIKey of 3,3-dimethyl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butan-1-one?
The InChIKey is ZGCBHAAMJNXDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-16(2,3)12-15(20)18-8-6-17(7-9-18)14(19)11-13-5-4-10-21-13/h4-5,10H,6-9,11-12H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butan-1-one?
3,3-dimethyl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butan-1-one has a molecular weight of 308.45 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 110818286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).