1-[2-(5-bromothiophen-2-yl)ethyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione

C14H19BrN2O2S — CID 106046035

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)C1NC(=O)C(C)N(CCc2ccc(Br)s2)C1=O
InChIInChI=1S/C14H19BrN2O2S/c1-8(2)12-14(19)17(9(3)13(18)16-12)7-6-10-4-5-11(15)20-10/h4-5,8-9,12H,6-7H2,1-3H3,(H,16,18)
InChIKeyUCDUDLUILAALCL-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.42
Rot. Bonds4

About 1-[2-(5-bromothiophen-2-yl)ethyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione

1-[2-(5-bromothiophen-2-yl)ethyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione (PubChem CID 106046035) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione
PubChem CID106046035
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)C1NC(=O)C(C)N(CCc2ccc(Br)s2)C1=O
InChIInChI=1S/C14H19BrN2O2S/c1-8(2)12-14(19)17(9(3)13(18)16-12)7-6-10-4-5-11(15)20-10/h4-5,8-9,12H,6-7H2,1-3H3,(H,16,18)
InChIKeyUCDUDLUILAALCL-UHFFFAOYSA-N
XLogP2.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(5-bromothiophen-2-yl)ethyl]-3-cyclopropyl-6-methylpiperazine-2,5-dione
CID 106046041
1-[(5-bromothiophen-2-yl)methyl]-7-methyl-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64882932
6-methyl-1-[2-(1-methylimidazol-2-yl)ethyl]-3-propan-2-ylpiperazine-2,5-dione
CID 114532445
1-[2-(5-chlorothiophen-2-yl)ethyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 106045989
6-methyl-1-(7-methyloctyl)-3-propan-2-ylpiperazine-2,5-dione
CID 107818513
1-[(4-ethylphenyl)methyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione
CID 64872478
6-methyl-1-[(4-methylphenyl)methyl]-3-propan-2-ylpiperazine-2,5-dione
CID 64874446
1-(2-butoxyethyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione
CID 64873847
1-(2-tert-butylsulfonylethyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione
CID 106733445
1-hex-5-ynyl-6-methyl-3-propan-2-ylpiperazine-2,5-dione
CID 106210699
6-methyl-3-propan-2-yl-1-(1,3-thiazol-5-ylmethyl)piperazine-2,5-dione
CID 112644998
1-(2-ethylbutyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione
CID 82934843

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione (CID 106046035) is 1-[2-(5-bromothiophen-2-yl)ethyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione is CC(C)C1NC(=O)C(C)N(CCc2ccc(Br)s2)C1=O.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione?
The InChIKey is UCDUDLUILAALCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-8(2)12-14(19)17(9(3)13(18)16-12)7-6-10-4-5-11(15)20-10/h4-5,8-9,12H,6-7H2,1-3H3,(H,16,18).
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione?
1-[2-(5-bromothiophen-2-yl)ethyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione has a molecular weight of 359.29 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 106046035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).