1-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-6-ethylpiperazine-2,5-dione

C15H21BrN2O2S — CID 64903034

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-6-ethylpiperazine-2,5-dione
SMILESCCC1C(=O)NC(C(C)(C)C)C(=O)N1Cc1cc(Br)cs1
InChIInChI=1S/C15H21BrN2O2S/c1-5-11-13(19)17-12(15(2,3)4)14(20)18(11)7-10-6-9(16)8-21-10/h6,8,11-12H,5,7H2,1-4H3,(H,17,19)
InChIKeyXTTKTVUUDNXRHB-UHFFFAOYSA-N
MW373.32 g/mol
LogP3.16
Rot. Bonds3

About 1-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-6-ethylpiperazine-2,5-dione

1-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-6-ethylpiperazine-2,5-dione (PubChem CID 64903034) has the molecular formula C15H21BrN2O2S and a molecular weight of 373.32 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-6-ethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-6-ethylpiperazine-2,5-dione
PubChem CID64903034
Molecular FormulaC15H21BrN2O2S
Molecular Weight373.32 g/mol
Exact Mass372.05
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-6-ethylpiperazine-2,5-dione
SMILESCCC1C(=O)NC(C(C)(C)C)C(=O)N1Cc1cc(Br)cs1
InChIInChI=1S/C15H21BrN2O2S/c1-5-11-13(19)17-12(15(2,3)4)14(20)18(11)7-10-6-9(16)8-21-10/h6,8,11-12H,5,7H2,1-4H3,(H,17,19)
InChIKeyXTTKTVUUDNXRHB-UHFFFAOYSA-N
XLogP3.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

Analyze 1-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-6-ethylpiperazine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-6-ethylpiperazine-2,5-dione?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-6-ethylpiperazine-2,5-dione (CID 64903034) is 1-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-6-ethylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-6-ethylpiperazine-2,5-dione?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-6-ethylpiperazine-2,5-dione is CCC1C(=O)NC(C(C)(C)C)C(=O)N1Cc1cc(Br)cs1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-6-ethylpiperazine-2,5-dione?
The InChIKey is XTTKTVUUDNXRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2S/c1-5-11-13(19)17-12(15(2,3)4)14(20)18(11)7-10-6-9(16)8-21-10/h6,8,11-12H,5,7H2,1-4H3,(H,17,19).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-6-ethylpiperazine-2,5-dione?
1-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-6-ethylpiperazine-2,5-dione has a molecular weight of 373.32 g/mol, XLogP of 3.16, 3 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]-3-tert-butyl-6-ethylpiperazine-2,5-dione is sourced from PubChem (CID 64903034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).