5-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-methyl-3H-1,3-thiazol-2-one

C12H21N3O3S2 — CID 62775754

IUPAC5-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-methyl-3H-1,3-thiazol-2-one
SMILESCCC(C)N1CCN(S(=O)(=O)c2sc(=O)[nH]c2C)CC1
InChIInChI=1S/C12H21N3O3S2/c1-4-9(2)14-5-7-15(8-6-14)20(17,18)11-10(3)13-12(16)19-11/h9H,4-8H2,1-3H3,(H,13,16)
InChIKeyGHXUYWKFZFQMPI-UHFFFAOYSA-N
MW319.45 g/mol
LogP0.85
Rot. Bonds4

About 5-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-methyl-3H-1,3-thiazol-2-one

5-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-methyl-3H-1,3-thiazol-2-one (PubChem CID 62775754) has the molecular formula C12H21N3O3S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 5-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-methyl-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-methyl-3H-1,3-thiazol-2-one
PubChem CID62775754
Molecular FormulaC12H21N3O3S2
Molecular Weight319.45 g/mol
Exact Mass319.10
IUPAC Name5-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-methyl-3H-1,3-thiazol-2-one
SMILESCCC(C)N1CCN(S(=O)(=O)c2sc(=O)[nH]c2C)CC1
InChIInChI=1S/C12H21N3O3S2/c1-4-9(2)14-5-7-15(8-6-14)20(17,18)11-10(3)13-12(16)19-11/h9H,4-8H2,1-3H3,(H,13,16)
InChIKeyGHXUYWKFZFQMPI-UHFFFAOYSA-N
XLogP0.85
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-methyl-3H-1,3-thiazol-2-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 5-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-methyl-3H-1,3-thiazol-2-one?
The IUPAC name of 5-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-methyl-3H-1,3-thiazol-2-one (CID 62775754) is 5-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-methyl-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-methyl-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-methyl-3H-1,3-thiazol-2-one is CCC(C)N1CCN(S(=O)(=O)c2sc(=O)[nH]c2C)CC1.
What is the InChIKey of 5-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-methyl-3H-1,3-thiazol-2-one?
The InChIKey is GHXUYWKFZFQMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S2/c1-4-9(2)14-5-7-15(8-6-14)20(17,18)11-10(3)13-12(16)19-11/h9H,4-8H2,1-3H3,(H,13,16).
What are the key properties of 5-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-methyl-3H-1,3-thiazol-2-one?
5-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-methyl-3H-1,3-thiazol-2-one has a molecular weight of 319.45 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-methyl-3H-1,3-thiazol-2-one is sourced from PubChem (CID 62775754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).