4-(5-chlorothiophen-2-yl)-2-methyl-1-piperazin-1-ylbutan-1-one

C13H19ClN2OS — CID 83934884

IUPAC4-(5-chlorothiophen-2-yl)-2-methyl-1-piperazin-1-ylbutan-1-one
SMILESCC(CCc1ccc(Cl)s1)C(=O)N1CCNCC1
InChIInChI=1S/C13H19ClN2OS/c1-10(2-3-11-4-5-12(14)18-11)13(17)16-8-6-15-7-9-16/h4-5,10,15H,2-3,6-9H2,1H3
InChIKeyRDOGZYUSADYCOX-UHFFFAOYSA-N
MW286.83 g/mol
LogP2.40
Rot. Bonds4

About 4-(5-chlorothiophen-2-yl)-2-methyl-1-piperazin-1-ylbutan-1-one

4-(5-chlorothiophen-2-yl)-2-methyl-1-piperazin-1-ylbutan-1-one (PubChem CID 83934884) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-2-methyl-1-piperazin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-2-methyl-1-piperazin-1-ylbutan-1-one
PubChem CID83934884
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name4-(5-chlorothiophen-2-yl)-2-methyl-1-piperazin-1-ylbutan-1-one
SMILESCC(CCc1ccc(Cl)s1)C(=O)N1CCNCC1
InChIInChI=1S/C13H19ClN2OS/c1-10(2-3-11-4-5-12(14)18-11)13(17)16-8-6-15-7-9-16/h4-5,10,15H,2-3,6-9H2,1H3
InChIKeyRDOGZYUSADYCOX-UHFFFAOYSA-N
XLogP2.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-N-methylpiperazine-1-carboxamide
CID 61438456
2-(5-chlorothiophen-2-yl)-1-piperazin-1-ylethanone
CID 82130418
5-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methylpentan-1-one
CID 104684302
4-(2,3-dimethylphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one
CID 83922020
4-(4-ethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one
CID 83932209
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-piperazin-1-ylacetamide
CID 106047885
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-piperazin-1-ylpropanamide
CID 61439956
6-amino-2-methyl-1-piperazin-1-ylheptan-1-one
CID 65292866
2-methyl-1-piperazin-1-ylhexan-1-one
CID 53216088
1-(1,4-diazepan-1-yl)-4-(2-fluorophenyl)-2-methylbutan-1-one;hydrochloride
CID 119415154
N-[(5-chlorothiophen-2-yl)methyl]-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide
CID 61439635
2-methyl-1-piperazin-1-yl-3-(1,2,4-triazol-4-yl)propan-1-one
CID 82509589

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-2-methyl-1-piperazin-1-ylbutan-1-one?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-2-methyl-1-piperazin-1-ylbutan-1-one (CID 83934884) is 4-(5-chlorothiophen-2-yl)-2-methyl-1-piperazin-1-ylbutan-1-one.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-2-methyl-1-piperazin-1-ylbutan-1-one?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-2-methyl-1-piperazin-1-ylbutan-1-one is CC(CCc1ccc(Cl)s1)C(=O)N1CCNCC1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-2-methyl-1-piperazin-1-ylbutan-1-one?
The InChIKey is RDOGZYUSADYCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-10(2-3-11-4-5-12(14)18-11)13(17)16-8-6-15-7-9-16/h4-5,10,15H,2-3,6-9H2,1H3.
What are the key properties of 4-(5-chlorothiophen-2-yl)-2-methyl-1-piperazin-1-ylbutan-1-one?
4-(5-chlorothiophen-2-yl)-2-methyl-1-piperazin-1-ylbutan-1-one has a molecular weight of 286.83 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-2-methyl-1-piperazin-1-ylbutan-1-one is sourced from PubChem (CID 83934884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).