2-(4-methyl-3-oxopiperazin-1-yl)-N-(thiolan-2-ylmethyl)acetamide

C12H21N3O2S — CID 75457724

IUPAC2-(4-methyl-3-oxopiperazin-1-yl)-N-(thiolan-2-ylmethyl)acetamide
SMILESCN1CCN(CC(=O)NCC2CCCS2)CC1=O
InChIInChI=1S/C12H21N3O2S/c1-14-4-5-15(9-12(14)17)8-11(16)13-7-10-3-2-6-18-10/h10H,2-9H2,1H3,(H,13,16)
InChIKeyXKJDIFZJSPLAGJ-UHFFFAOYSA-N
MW271.39 g/mol
LogP-0.23
Rot. Bonds4

About 2-(4-methyl-3-oxopiperazin-1-yl)-N-(thiolan-2-ylmethyl)acetamide

2-(4-methyl-3-oxopiperazin-1-yl)-N-(thiolan-2-ylmethyl)acetamide (PubChem CID 75457724) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-(4-methyl-3-oxopiperazin-1-yl)-N-(thiolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-methyl-3-oxopiperazin-1-yl)-N-(thiolan-2-ylmethyl)acetamide
PubChem CID75457724
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name2-(4-methyl-3-oxopiperazin-1-yl)-N-(thiolan-2-ylmethyl)acetamide
SMILESCN1CCN(CC(=O)NCC2CCCS2)CC1=O
InChIInChI=1S/C12H21N3O2S/c1-14-4-5-15(9-12(14)17)8-11(16)13-7-10-3-2-6-18-10/h10H,2-9H2,1H3,(H,13,16)
InChIKeyXKJDIFZJSPLAGJ-UHFFFAOYSA-N
XLogP-0.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-oxopiperazin-1-yl)-N-(thiolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(4-methyl-3-oxopiperazin-1-yl)-N-(thiolan-2-ylmethyl)acetamide (CID 75457724) is 2-(4-methyl-3-oxopiperazin-1-yl)-N-(thiolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-methyl-3-oxopiperazin-1-yl)-N-(thiolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(4-methyl-3-oxopiperazin-1-yl)-N-(thiolan-2-ylmethyl)acetamide is CN1CCN(CC(=O)NCC2CCCS2)CC1=O.
What is the InChIKey of 2-(4-methyl-3-oxopiperazin-1-yl)-N-(thiolan-2-ylmethyl)acetamide?
The InChIKey is XKJDIFZJSPLAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-14-4-5-15(9-12(14)17)8-11(16)13-7-10-3-2-6-18-10/h10H,2-9H2,1H3,(H,13,16).
What are the key properties of 2-(4-methyl-3-oxopiperazin-1-yl)-N-(thiolan-2-ylmethyl)acetamide?
2-(4-methyl-3-oxopiperazin-1-yl)-N-(thiolan-2-ylmethyl)acetamide has a molecular weight of 271.39 g/mol, XLogP of -0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-oxopiperazin-1-yl)-N-(thiolan-2-ylmethyl)acetamide is sourced from PubChem (CID 75457724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).