1-[(4-bromothiophen-2-yl)methyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione

C14H19BrN2O2S — CID 64901145

IUPAC1-[(4-bromothiophen-2-yl)methyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)CC1NC(=O)C(C)N(Cc2cc(Br)cs2)C1=O
InChIInChI=1S/C14H19BrN2O2S/c1-8(2)4-12-14(19)17(9(3)13(18)16-12)6-11-5-10(15)7-20-11/h5,7-9,12H,4,6H2,1-3H3,(H,16,18)
InChIKeyFVEMDAOONHTIHB-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.77
Rot. Bonds4

About 1-[(4-bromothiophen-2-yl)methyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione

1-[(4-bromothiophen-2-yl)methyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 64901145) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione
PubChem CID64901145
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)CC1NC(=O)C(C)N(Cc2cc(Br)cs2)C1=O
InChIInChI=1S/C14H19BrN2O2S/c1-8(2)4-12-14(19)17(9(3)13(18)16-12)6-11-5-10(15)7-20-11/h5,7-9,12H,4,6H2,1-3H3,(H,16,18)
InChIKeyFVEMDAOONHTIHB-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-3-ethyl-6-(2-methylpropyl)piperazine-2,5-dione
CID 64902612
1-[(5-chlorothiophen-2-yl)methyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 64902675
1-[(4-bromothiophen-2-yl)methyl]-6-butan-2-yl-3-ethylpiperazine-2,5-dione
CID 64902609
6-methyl-1,3-bis(2-methylpropyl)piperazine-2,5-dione
CID 64900761
1-[(4-bromothiophen-2-yl)methyl]-6-methylpiperazine-2,5-dione
CID 64879457
1-[(4-bromothiophen-2-yl)methyl]-3,3,6-trimethylpiperazine-2,5-dione
CID 64875367
6-methyl-3-(2-methylpropyl)-1-[(3-methyl-4-pyridinyl)methyl]piperazine-2,5-dione
CID 114702109
1-[(5-ethyl-1,3-oxazol-2-yl)methyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 106376914
6-methyl-3-(2-methylpropyl)-1-[(6-methyl-2-pyridinyl)methyl]piperazine-2,5-dione
CID 64968810
1-[2-(furan-2-yl)ethyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 64964778
1-(cyclobutylmethyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 64960282
6-methyl-3-(2-methylpropyl)-1-(2,3,3-trimethylbutyl)piperazine-2,5-dione
CID 83146598

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione (CID 64901145) is 1-[(4-bromothiophen-2-yl)methyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione is CC(C)CC1NC(=O)C(C)N(Cc2cc(Br)cs2)C1=O.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is FVEMDAOONHTIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-8(2)4-12-14(19)17(9(3)13(18)16-12)6-11-5-10(15)7-20-11/h5,7-9,12H,4,6H2,1-3H3,(H,16,18).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione?
1-[(4-bromothiophen-2-yl)methyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 359.29 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 64901145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).