1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]butane-1,3-dione

C13H22N2O4S — CID 110183051

IUPAC1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCC(N2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C13H22N2O4S/c1-11(16)10-13(17)15-4-2-12(3-5-15)14-6-8-20(18,19)9-7-14/h12H,2-10H2,1H3
InChIKeyHZDRIMNDKIOXTN-UHFFFAOYSA-N
MW302.40 g/mol
LogP-0.31
Rot. Bonds3

About 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]butane-1,3-dione

1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]butane-1,3-dione (PubChem CID 110183051) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]butane-1,3-dione.

Molecular Properties

Compound Name1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]butane-1,3-dione
PubChem CID110183051
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCC(N2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C13H22N2O4S/c1-11(16)10-13(17)15-4-2-12(3-5-15)14-6-8-20(18,19)9-7-14/h12H,2-10H2,1H3
InChIKeyHZDRIMNDKIOXTN-UHFFFAOYSA-N
XLogP-0.31
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]butane-1,3-dione with MolForge

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Related Compounds

1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,3-dione
CID 60950466
tris(1-[4-(dimethylamino)piperidin-1-yl]butane-1,3-dione);iron(3+)
CID 53467781
(2S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-pyrrol-1-ylpropan-1-one
CID 100687514
1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-prop-2-enylpent-4-en-1-one
CID 75522596
4-(1-propylpiperidin-4-yl)-1,4-thiazinane 1,1-dioxide
CID 91401399
1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione
CID 54876488
3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoic acid
CID 62230712
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butane-1,3-dione
CID 54876750
3-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 136521556
1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one
CID 54447693
4-(4-tert-butylcyclohexyl)-1,4-thiazinane 1,1-dioxide
CID 58394776
1-(4-piperidin-1-ylpiperidin-1-yl)-2-(propan-2-ylamino)ethanone
CID 54874227

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]butane-1,3-dione?
The IUPAC name of 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]butane-1,3-dione (CID 110183051) is 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]butane-1,3-dione.
What is the SMILES notation for 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]butane-1,3-dione?
The canonical SMILES for 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]butane-1,3-dione is CC(=O)CC(=O)N1CCC(N2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]butane-1,3-dione?
The InChIKey is HZDRIMNDKIOXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-11(16)10-13(17)15-4-2-12(3-5-15)14-6-8-20(18,19)9-7-14/h12H,2-10H2,1H3.
What are the key properties of 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]butane-1,3-dione?
1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]butane-1,3-dione has a molecular weight of 302.40 g/mol, XLogP of -0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]butane-1,3-dione is sourced from PubChem (CID 110183051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).