1-[(5-bromothiophen-2-yl)methyl]-3,6-diethyl-3-methylpiperazine-2,5-dione

C14H19BrN2O2S — CID 64886811

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3,6-diethyl-3-methylpiperazine-2,5-dione
SMILESCCC1C(=O)NC(C)(CC)C(=O)N1Cc1ccc(Br)s1
InChIInChI=1S/C14H19BrN2O2S/c1-4-10-12(18)16-14(3,5-2)13(19)17(10)8-9-6-7-11(15)20-9/h6-7,10H,4-5,8H2,1-3H3,(H,16,18)
InChIKeyOBISQQCUTGACGG-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.92
Rot. Bonds4

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

1-[(5-bromothiophen-2-yl)methyl]-3,6-diethyl-3-methylpiperazine-2,5-dione (PubChem CID 64886811) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3,6-diethyl-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3,6-diethyl-3-methylpiperazine-2,5-dione
PubChem CID64886811
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3,6-diethyl-3-methylpiperazine-2,5-dione
SMILESCCC1C(=O)NC(C)(CC)C(=O)N1Cc1ccc(Br)s1
InChIInChI=1S/C14H19BrN2O2S/c1-4-10-12(18)16-14(3,5-2)13(19)17(10)8-9-6-7-11(15)20-9/h6-7,10H,4-5,8H2,1-3H3,(H,16,18)
InChIKeyOBISQQCUTGACGG-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 743462
CID 743462
CID 3240904
CID 3240904
CID 4535556
CID 4535556
CID 16263490
CID 16263490
CID 17535015
CID 17535015
CID 53571265
CID 53571265
CID 84593876
CID 84593876
CID 91663076
CID 91663076
CID 3888016
CID 3888016
CID 4432430
CID 4432430
CID 16886600
CID 16886600
CID 16887395
CID 16887395

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3,6-diethyl-3-methylpiperazine-2,5-dione?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3,6-diethyl-3-methylpiperazine-2,5-dione (CID 64886811) is 1-[(5-bromothiophen-2-yl)methyl]-3,6-diethyl-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3,6-diethyl-3-methylpiperazine-2,5-dione?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3,6-diethyl-3-methylpiperazine-2,5-dione is CCC1C(=O)NC(C)(CC)C(=O)N1Cc1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3,6-diethyl-3-methylpiperazine-2,5-dione?
The InChIKey is OBISQQCUTGACGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-4-10-12(18)16-14(3,5-2)13(19)17(10)8-9-6-7-11(15)20-9/h6-7,10H,4-5,8H2,1-3H3,(H,16,18).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3,6-diethyl-3-methylpiperazine-2,5-dione?
1-[(5-bromothiophen-2-yl)methyl]-3,6-diethyl-3-methylpiperazine-2,5-dione has a molecular weight of 359.29 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-3,6-diethyl-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 64886811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).