1-[(5-bromothiophen-2-yl)methyl]-3-phenylpiperazine-2,5-dione

C15H13BrN2O2S — CID 64879769

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-phenylpiperazine-2,5-dione
SMILESO=C1CN(Cc2ccc(Br)s2)C(=O)C(c2ccccc2)N1
InChIInChI=1S/C15H13BrN2O2S/c16-12-7-6-11(21-12)8-18-9-13(19)17-14(15(18)20)10-4-2-1-3-5-10/h1-7,14H,8-9H2,(H,17,19)
InChIKeyIWZHCEGBIRDRJG-UHFFFAOYSA-N
MW365.25 g/mol
LogP2.71
Rot. Bonds3

About 1-[(5-bromothiophen-2-yl)methyl]-3-phenylpiperazine-2,5-dione

1-[(5-bromothiophen-2-yl)methyl]-3-phenylpiperazine-2,5-dione (PubChem CID 64879769) has the molecular formula C15H13BrN2O2S and a molecular weight of 365.25 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-phenylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-phenylpiperazine-2,5-dione
PubChem CID64879769
Molecular FormulaC15H13BrN2O2S
Molecular Weight365.25 g/mol
Exact Mass363.99
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-phenylpiperazine-2,5-dione
SMILESO=C1CN(Cc2ccc(Br)s2)C(=O)C(c2ccccc2)N1
InChIInChI=1S/C15H13BrN2O2S/c16-12-7-6-11(21-12)8-18-9-13(19)17-14(15(18)20)10-4-2-1-3-5-10/h1-7,14H,8-9H2,(H,17,19)
InChIKeyIWZHCEGBIRDRJG-UHFFFAOYSA-N
XLogP2.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-phenylpiperazine-2,5-dione?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-phenylpiperazine-2,5-dione (CID 64879769) is 1-[(5-bromothiophen-2-yl)methyl]-3-phenylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-phenylpiperazine-2,5-dione?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-phenylpiperazine-2,5-dione is O=C1CN(Cc2ccc(Br)s2)C(=O)C(c2ccccc2)N1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-phenylpiperazine-2,5-dione?
The InChIKey is IWZHCEGBIRDRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2S/c16-12-7-6-11(21-12)8-18-9-13(19)17-14(15(18)20)10-4-2-1-3-5-10/h1-7,14H,8-9H2,(H,17,19).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-phenylpiperazine-2,5-dione?
1-[(5-bromothiophen-2-yl)methyl]-3-phenylpiperazine-2,5-dione has a molecular weight of 365.25 g/mol, XLogP of 2.71, 3 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-phenylpiperazine-2,5-dione is sourced from PubChem (CID 64879769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).