1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylpropan-1-one

C15H19N3O3S — CID 685567

IUPAC1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C15H19N3O3S/c1-11(2)15(19)18-9-7-17(8-10-18)14-12-5-3-4-6-13(12)22(20,21)16-14/h3-6,11H,7-10H2,1-2H3
InChIKeyRLIMVZZFYTWIKH-UHFFFAOYSA-N
MW321.40 g/mol
LogP0.94
Rot. Bonds1

About 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylpropan-1-one

1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 685567) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylpropan-1-one
PubChem CID685567
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C15H19N3O3S/c1-11(2)15(19)18-9-7-17(8-10-18)14-12-5-3-4-6-13(12)22(20,21)16-14/h3-6,11H,7-10H2,1-2H3
InChIKeyRLIMVZZFYTWIKH-UHFFFAOYSA-N
XLogP0.94
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylpropan-1-one (CID 685567) is 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is RLIMVZZFYTWIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-11(2)15(19)18-9-7-17(8-10-18)14-12-5-3-4-6-13(12)22(20,21)16-14/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylpropan-1-one?
1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 321.40 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 685567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).