4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazin-2-one

C11H13BrN2O2S — CID 16863778

IUPAC4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)c1ccc(Br)s1
InChIInChI=1S/C11H13BrN2O2S/c1-11(2)10(16)13-5-6-14(11)9(15)7-3-4-8(12)17-7/h3-4H,5-6H2,1-2H3,(H,13,16)
InChIKeyNDTMAJYAHIOPFN-UHFFFAOYSA-N
MW317.21 g/mol
LogP1.86
Rot. Bonds1

About 4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazin-2-one

4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazin-2-one (PubChem CID 16863778) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazin-2-one
PubChem CID16863778
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)c1ccc(Br)s1
InChIInChI=1S/C11H13BrN2O2S/c1-11(2)10(16)13-5-6-14(11)9(15)7-3-4-8(12)17-7/h3-4H,5-6H2,1-2H3,(H,13,16)
InChIKeyNDTMAJYAHIOPFN-UHFFFAOYSA-N
XLogP1.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazin-2-one (CID 16863778) is 4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1C(=O)c1ccc(Br)s1.
What is the InChIKey of 4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazin-2-one?
The InChIKey is NDTMAJYAHIOPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c1-11(2)10(16)13-5-6-14(11)9(15)7-3-4-8(12)17-7/h3-4H,5-6H2,1-2H3,(H,13,16).
What are the key properties of 4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazin-2-one?
4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazin-2-one has a molecular weight of 317.21 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 16863778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).