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

C16H20N2O2S — CID 80724055

IUPAC1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine-2,5-dione
SMILESCC1(CN2CC(=O)NC(c3ccccc3)C2=O)CCCS1
InChIInChI=1S/C16H20N2O2S/c1-16(8-5-9-21-16)11-18-10-13(19)17-14(15(18)20)12-6-3-2-4-7-12/h2-4,6-7,14H,5,8-11H2,1H3,(H,17,19)
InChIKeyMRBNFGGXNNKIPG-UHFFFAOYSA-N
MW304.41 g/mol
LogP1.97
Rot. Bonds3

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

1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine-2,5-dione (PubChem CID 80724055) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine-2,5-dione
PubChem CID80724055
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine-2,5-dione
SMILESCC1(CN2CC(=O)NC(c3ccccc3)C2=O)CCCS1
InChIInChI=1S/C16H20N2O2S/c1-16(8-5-9-21-16)11-18-10-13(19)17-14(15(18)20)12-6-3-2-4-7-12/h2-4,6-7,14H,5,8-11H2,1H3,(H,17,19)
InChIKeyMRBNFGGXNNKIPG-UHFFFAOYSA-N
XLogP1.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine-2,5-dione?
The IUPAC name of 1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine-2,5-dione (CID 80724055) is 1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine-2,5-dione?
The canonical SMILES for 1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine-2,5-dione is CC1(CN2CC(=O)NC(c3ccccc3)C2=O)CCCS1.
What is the InChIKey of 1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine-2,5-dione?
The InChIKey is MRBNFGGXNNKIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-16(8-5-9-21-16)11-18-10-13(19)17-14(15(18)20)12-6-3-2-4-7-12/h2-4,6-7,14H,5,8-11H2,1H3,(H,17,19).
What are the key properties of 1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine-2,5-dione?
1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine-2,5-dione has a molecular weight of 304.41 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine-2,5-dione is sourced from PubChem (CID 80724055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).