3-(4-acetylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one

C20H18N2O5S — CID 2419771

IUPAC3-(4-acetylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one
SMILESCC(=O)N1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C20H18N2O5S/c1-13(23)21-8-10-22(11-9-21)20(25)14-6-7-16-18(12-14)28(26,27)17-5-3-2-4-15(17)19(16)24/h2-7,12H,8-11H2,1H3
InChIKeyOQRYIZZIJLORIH-UHFFFAOYSA-N
MW398.44 g/mol
LogP1.37
Rot. Bonds1

About 3-(4-acetylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one

3-(4-acetylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one (PubChem CID 2419771) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is 3-(4-acetylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name3-(4-acetylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one
PubChem CID2419771
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name3-(4-acetylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one
SMILESCC(=O)N1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C20H18N2O5S/c1-13(23)21-8-10-22(11-9-21)20(25)14-6-7-16-18(12-14)28(26,27)17-5-3-2-4-15(17)19(16)24/h2-7,12H,8-11H2,1H3
InChIKeyOQRYIZZIJLORIH-UHFFFAOYSA-N
XLogP1.37
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one?
The IUPAC name of 3-(4-acetylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one (CID 2419771) is 3-(4-acetylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 3-(4-acetylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 3-(4-acetylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one is CC(=O)N1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1.
What is the InChIKey of 3-(4-acetylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one?
The InChIKey is OQRYIZZIJLORIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-13(23)21-8-10-22(11-9-21)20(25)14-6-7-16-18(12-14)28(26,27)17-5-3-2-4-15(17)19(16)24/h2-7,12H,8-11H2,1H3.
What are the key properties of 3-(4-acetylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one?
3-(4-acetylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one has a molecular weight of 398.44 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 2419771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).