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

C14H19BrN2O2S — CID 64874137

IUPAC1-[(3-bromothiophen-2-yl)methyl]-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)CC1C(=O)NC(C)C(=O)N1Cc1sccc1Br
InChIInChI=1S/C14H19BrN2O2S/c1-8(2)6-11-13(18)16-9(3)14(19)17(11)7-12-10(15)4-5-20-12/h4-5,8-9,11H,6-7H2,1-3H3,(H,16,18)
InChIKeyYLGZRAVBDPIQII-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.77
Rot. Bonds4

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

1-[(3-bromothiophen-2-yl)methyl]-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 64874137) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID64874137
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)CC1C(=O)NC(C)C(=O)N1Cc1sccc1Br
InChIInChI=1S/C14H19BrN2O2S/c1-8(2)6-11-13(18)16-9(3)14(19)17(11)7-12-10(15)4-5-20-12/h4-5,8-9,11H,6-7H2,1-3H3,(H,16,18)
InChIKeyYLGZRAVBDPIQII-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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione (CID 64874137) is 1-[(3-bromothiophen-2-yl)methyl]-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione is CC(C)CC1C(=O)NC(C)C(=O)N1Cc1sccc1Br.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is YLGZRAVBDPIQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-8(2)6-11-13(18)16-9(3)14(19)17(11)7-12-10(15)4-5-20-12/h4-5,8-9,11H,6-7H2,1-3H3,(H,16,18).
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione?
1-[(3-bromothiophen-2-yl)methyl]-3-methyl-6-(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-[(3-bromothiophen-2-yl)methyl]-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 64874137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).