1-[4-[2-(5-bromothiophen-2-yl)acetyl]piperazin-1-yl]-3-methylbutan-1-one

C15H21BrN2O2S — CID 110800957

IUPAC1-[4-[2-(5-bromothiophen-2-yl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)Cc2ccc(Br)s2)CC1
InChIInChI=1S/C15H21BrN2O2S/c1-11(2)9-14(19)17-5-7-18(8-6-17)15(20)10-12-3-4-13(16)21-12/h3-4,11H,5-10H2,1-2H3
InChIKeyWKFSPAHQSLMNGX-UHFFFAOYSA-N
MW373.32 g/mol
LogP2.77
Rot. Bonds4

About 1-[4-[2-(5-bromothiophen-2-yl)acetyl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[2-(5-bromothiophen-2-yl)acetyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 110800957) has the molecular formula C15H21BrN2O2S and a molecular weight of 373.32 g/mol. Its IUPAC name is 1-[4-[2-(5-bromothiophen-2-yl)acetyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[2-(5-bromothiophen-2-yl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID110800957
Molecular FormulaC15H21BrN2O2S
Molecular Weight373.32 g/mol
Exact Mass372.05
IUPAC Name1-[4-[2-(5-bromothiophen-2-yl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)Cc2ccc(Br)s2)CC1
InChIInChI=1S/C15H21BrN2O2S/c1-11(2)9-14(19)17-5-7-18(8-6-17)15(20)10-12-3-4-13(16)21-12/h3-4,11H,5-10H2,1-2H3
InChIKeyWKFSPAHQSLMNGX-UHFFFAOYSA-N
XLogP2.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(5-bromothiophen-2-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801531
2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110804583
1-[2-(5-bromothiophen-2-yl)acetyl]piperidine-4-carboxylic acid
CID 119166508
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-phenylbutan-1-one
CID 55359604
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-bromothiophen-2-yl)ethanone
CID 119413490
6-[2-(5-bromothiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175163
2-(5-bromothiophen-2-yl)-1-[(2S)-2-ethylmorpholin-4-yl]ethanone
CID 96547494
1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110365702
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703333
1-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 106853503
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(5-bromothiophen-2-yl)ethanone;hydrochloride
CID 119437719
2-methylpropyl 4-[(5-bromothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 55361410

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(5-bromothiophen-2-yl)acetyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[2-(5-bromothiophen-2-yl)acetyl]piperazin-1-yl]-3-methylbutan-1-one (CID 110800957) is 1-[4-[2-(5-bromothiophen-2-yl)acetyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[2-(5-bromothiophen-2-yl)acetyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[2-(5-bromothiophen-2-yl)acetyl]piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(C(=O)Cc2ccc(Br)s2)CC1.
What is the InChIKey of 1-[4-[2-(5-bromothiophen-2-yl)acetyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is WKFSPAHQSLMNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2S/c1-11(2)9-14(19)17-5-7-18(8-6-17)15(20)10-12-3-4-13(16)21-12/h3-4,11H,5-10H2,1-2H3.
What are the key properties of 1-[4-[2-(5-bromothiophen-2-yl)acetyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[2-(5-bromothiophen-2-yl)acetyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 373.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(5-bromothiophen-2-yl)acetyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 110800957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).