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

C15H21BrN2O2S — CID 64901165

IUPAC1-[(3-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)CC1NC(=O)C(C)(C)N(Cc2sccc2Br)C1=O
InChIInChI=1S/C15H21BrN2O2S/c1-9(2)7-11-13(19)18(15(3,4)14(20)17-11)8-12-10(16)5-6-21-12/h5-6,9,11H,7-8H2,1-4H3,(H,17,20)
InChIKeyGGXJKSVPWVLAKY-UHFFFAOYSA-N
MW373.32 g/mol
LogP3.16
Rot. Bonds4

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

1-[(3-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 64901165) has the molecular formula C15H21BrN2O2S and a molecular weight of 373.32 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-(2-methylpropyl)piperazine-2,5-dione
PubChem CID64901165
Molecular FormulaC15H21BrN2O2S
Molecular Weight373.32 g/mol
Exact Mass372.05
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)CC1NC(=O)C(C)(C)N(Cc2sccc2Br)C1=O
InChIInChI=1S/C15H21BrN2O2S/c1-9(2)7-11-13(19)18(15(3,4)14(20)17-11)8-12-10(16)5-6-21-12/h5-6,9,11H,7-8H2,1-4H3,(H,17,20)
InChIKeyGGXJKSVPWVLAKY-UHFFFAOYSA-N
XLogP3.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-(2-methylpropyl)piperazine-2,5-dione (CID 64901165) is 1-[(3-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-(2-methylpropyl)piperazine-2,5-dione is CC(C)CC1NC(=O)C(C)(C)N(Cc2sccc2Br)C1=O.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is GGXJKSVPWVLAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2S/c1-9(2)7-11-13(19)18(15(3,4)14(20)17-11)8-12-10(16)5-6-21-12/h5-6,9,11H,7-8H2,1-4H3,(H,17,20).
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-(2-methylpropyl)piperazine-2,5-dione?
1-[(3-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 373.32 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 64901165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).