3-butan-2-yl-1-[(5-ethylthiophen-2-yl)methyl]-6-methylpiperazine-2,5-dione

C16H24N2O2S — CID 64901564

IUPAC3-butan-2-yl-1-[(5-ethylthiophen-2-yl)methyl]-6-methylpiperazine-2,5-dione
SMILESCCc1ccc(CN2C(=O)C(C(C)CC)NC(=O)C2C)s1
InChIInChI=1S/C16H24N2O2S/c1-5-10(3)14-16(20)18(11(4)15(19)17-14)9-13-8-7-12(6-2)21-13/h7-8,10-11,14H,5-6,9H2,1-4H3,(H,17,19)
InChIKeyDJKZMHBXVKKFPE-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.57
Rot. Bonds5

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

3-butan-2-yl-1-[(5-ethylthiophen-2-yl)methyl]-6-methylpiperazine-2,5-dione (PubChem CID 64901564) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-butan-2-yl-1-[(5-ethylthiophen-2-yl)methyl]-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-[(5-ethylthiophen-2-yl)methyl]-6-methylpiperazine-2,5-dione
PubChem CID64901564
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-butan-2-yl-1-[(5-ethylthiophen-2-yl)methyl]-6-methylpiperazine-2,5-dione
SMILESCCc1ccc(CN2C(=O)C(C(C)CC)NC(=O)C2C)s1
InChIInChI=1S/C16H24N2O2S/c1-5-10(3)14-16(20)18(11(4)15(19)17-14)9-13-8-7-12(6-2)21-13/h7-8,10-11,14H,5-6,9H2,1-4H3,(H,17,19)
InChIKeyDJKZMHBXVKKFPE-UHFFFAOYSA-N
XLogP2.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-butan-2-yl-1-[(5-ethylthiophen-2-yl)methyl]-6-methylpiperazine-2,5-dione with MolForge

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Related Compounds

1-[(5-ethylthiophen-2-yl)methyl]-3,6-dimethylpiperazine-2,5-dione
CID 64875250
3-butan-2-yl-6-methyl-1-[(2-methylphenyl)methyl]piperazine-2,5-dione
CID 64902888
3-butan-2-yl-1-[(2-chlorophenyl)methyl]-6-methylpiperazine-2,5-dione
CID 64901749
3-butan-2-yl-6-methyl-1-(1,2-oxazol-5-ylmethyl)piperazine-2,5-dione
CID 106422209
3-butan-2-yl-6-methyl-1-(2-methylpentyl)piperazine-2,5-dione
CID 64901941
3-butan-2-yl-1-(2,3-dimethylbutyl)-6-methylpiperazine-2,5-dione
CID 64973180
1-[(4-ethylphenyl)methyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione
CID 64872478
3-butan-2-yl-1-[(E)-but-2-enyl]-6-methylpiperazine-2,5-dione
CID 114013986
3-butan-2-yl-6-methyl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione
CID 106733586
3-butan-2-yl-6-methyl-1-(2,2,3,3-tetrafluoropropyl)piperazine-2,5-dione
CID 106290775
1-[(5-chlorothiophen-2-yl)methyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 64902675
3-butan-2-yl-6-methyl-1-(3-methylpentan-3-yl)piperazine-2,5-dione
CID 106329188

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[(5-ethylthiophen-2-yl)methyl]-6-methylpiperazine-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-[(5-ethylthiophen-2-yl)methyl]-6-methylpiperazine-2,5-dione (CID 64901564) is 3-butan-2-yl-1-[(5-ethylthiophen-2-yl)methyl]-6-methylpiperazine-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-[(5-ethylthiophen-2-yl)methyl]-6-methylpiperazine-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-[(5-ethylthiophen-2-yl)methyl]-6-methylpiperazine-2,5-dione is CCc1ccc(CN2C(=O)C(C(C)CC)NC(=O)C2C)s1.
What is the InChIKey of 3-butan-2-yl-1-[(5-ethylthiophen-2-yl)methyl]-6-methylpiperazine-2,5-dione?
The InChIKey is DJKZMHBXVKKFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-5-10(3)14-16(20)18(11(4)15(19)17-14)9-13-8-7-12(6-2)21-13/h7-8,10-11,14H,5-6,9H2,1-4H3,(H,17,19).
What are the key properties of 3-butan-2-yl-1-[(5-ethylthiophen-2-yl)methyl]-6-methylpiperazine-2,5-dione?
3-butan-2-yl-1-[(5-ethylthiophen-2-yl)methyl]-6-methylpiperazine-2,5-dione has a molecular weight of 308.45 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[(5-ethylthiophen-2-yl)methyl]-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 64901564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).