4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-1,3,3-trimethylpiperazin-2-one

C13H23N3O4S — CID 80520802

IUPAC4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-1,3,3-trimethylpiperazin-2-one
SMILESCN1CCN(C(=O)CC2CS(=O)(=O)CCN2)C(C)(C)C1=O
InChIInChI=1S/C13H23N3O4S/c1-13(2)12(18)15(3)5-6-16(13)11(17)8-10-9-21(19,20)7-4-14-10/h10,14H,4-9H2,1-3H3
InChIKeyWCKXEXSPMCFERH-UHFFFAOYSA-N
MW317.41 g/mol
LogP-1.16
Rot. Bonds2

About 4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-1,3,3-trimethylpiperazin-2-one

4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-1,3,3-trimethylpiperazin-2-one (PubChem CID 80520802) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-1,3,3-trimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-1,3,3-trimethylpiperazin-2-one
PubChem CID80520802
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-1,3,3-trimethylpiperazin-2-one
SMILESCN1CCN(C(=O)CC2CS(=O)(=O)CCN2)C(C)(C)C1=O
InChIInChI=1S/C13H23N3O4S/c1-13(2)12(18)15(3)5-6-16(13)11(17)8-10-9-21(19,20)7-4-14-10/h10,14H,4-9H2,1-3H3
InChIKeyWCKXEXSPMCFERH-UHFFFAOYSA-N
XLogP-1.16
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-1,3,3-trimethylpiperazin-2-one with MolForge

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Related Compounds

1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-2-methylpyrrolidine-2-carboxylic acid
CID 80520774
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-pyrrolidin-1-ylethanone
CID 80520589
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-piperazin-1-ylethanone
CID 80519969
4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]piperazin-2-one
CID 80519900
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone
CID 107454712
1,3,3-trimethyl-4-(3-piperidin-4-ylbutanoyl)piperazin-2-one
CID 119802135
2-[(3R)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 95970256
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone
CID 114624690
1-(1,3-dihydroisoindol-2-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone
CID 80520763
(2S)-1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 80520090
1-(5-bromo-3-methyltriazol-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone
CID 106464214
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 80519951

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-1,3,3-trimethylpiperazin-2-one?
The IUPAC name of 4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-1,3,3-trimethylpiperazin-2-one (CID 80520802) is 4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-1,3,3-trimethylpiperazin-2-one.
What is the SMILES notation for 4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-1,3,3-trimethylpiperazin-2-one?
The canonical SMILES for 4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-1,3,3-trimethylpiperazin-2-one is CN1CCN(C(=O)CC2CS(=O)(=O)CCN2)C(C)(C)C1=O.
What is the InChIKey of 4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-1,3,3-trimethylpiperazin-2-one?
The InChIKey is WCKXEXSPMCFERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-13(2)12(18)15(3)5-6-16(13)11(17)8-10-9-21(19,20)7-4-14-10/h10,14H,4-9H2,1-3H3.
What are the key properties of 4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-1,3,3-trimethylpiperazin-2-one?
4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-1,3,3-trimethylpiperazin-2-one has a molecular weight of 317.41 g/mol, XLogP of -1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-1,3,3-trimethylpiperazin-2-one is sourced from PubChem (CID 80520802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).