3-(1,1-dioxothiazinan-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one

C12H23N3O3S — CID 110687831

IUPAC3-(1,1-dioxothiazinan-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCN2CCCCS2(=O)=O)CC1
InChIInChI=1S/C12H23N3O3S/c1-13-7-9-14(10-8-13)12(16)4-6-15-5-2-3-11-19(15,17)18/h2-11H2,1H3
InChIKeyFIOQGSBSPUAXJI-UHFFFAOYSA-N
MW289.40 g/mol
LogP-0.42
Rot. Bonds3

About 3-(1,1-dioxothiazinan-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one

3-(1,1-dioxothiazinan-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 110687831) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(1,1-dioxothiazinan-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID110687831
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name3-(1,1-dioxothiazinan-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCN2CCCCS2(=O)=O)CC1
InChIInChI=1S/C12H23N3O3S/c1-13-7-9-14(10-8-13)12(16)4-6-15-5-2-3-11-19(15,17)18/h2-11H2,1H3
InChIKeyFIOQGSBSPUAXJI-UHFFFAOYSA-N
XLogP-0.42
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one (CID 110687831) is 3-(1,1-dioxothiazinan-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(1,1-dioxothiazinan-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one is CN1CCN(C(=O)CCN2CCCCS2(=O)=O)CC1.
What is the InChIKey of 3-(1,1-dioxothiazinan-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is FIOQGSBSPUAXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-13-7-9-14(10-8-13)12(16)4-6-15-5-2-3-11-19(15,17)18/h2-11H2,1H3.
What are the key properties of 3-(1,1-dioxothiazinan-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one?
3-(1,1-dioxothiazinan-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 289.40 g/mol, XLogP of -0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiazinan-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 110687831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).