3-methylsulfonyl-1-[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one

C13H20N2O3S2 — CID 84584166

IUPAC3-methylsulfonyl-1-[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
SMILESCc1cnc(C2CCCN(C(=O)CCS(C)(=O)=O)C2)s1
InChIInChI=1S/C13H20N2O3S2/c1-10-8-14-13(19-10)11-4-3-6-15(9-11)12(16)5-7-20(2,17)18/h8,11H,3-7,9H2,1-2H3
InChIKeyYLUFWOUPKDKOFU-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.59
Rot. Bonds4

About 3-methylsulfonyl-1-[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one

3-methylsulfonyl-1-[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 84584166) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-methylsulfonyl-1-[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-methylsulfonyl-1-[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
PubChem CID84584166
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name3-methylsulfonyl-1-[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
SMILESCc1cnc(C2CCCN(C(=O)CCS(C)(=O)=O)C2)s1
InChIInChI=1S/C13H20N2O3S2/c1-10-8-14-13(19-10)11-4-3-6-15(9-11)12(16)5-7-20(2,17)18/h8,11H,3-7,9H2,1-2H3
InChIKeyYLUFWOUPKDKOFU-UHFFFAOYSA-N
XLogP1.59
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-methylsulfonyl-1-[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propan-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 3-methylsulfonyl-1-[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-methylsulfonyl-1-[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one (CID 84584166) is 3-methylsulfonyl-1-[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-methylsulfonyl-1-[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-methylsulfonyl-1-[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one is Cc1cnc(C2CCCN(C(=O)CCS(C)(=O)=O)C2)s1.
What is the InChIKey of 3-methylsulfonyl-1-[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is YLUFWOUPKDKOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-10-8-14-13(19-10)11-4-3-6-15(9-11)12(16)5-7-20(2,17)18/h8,11H,3-7,9H2,1-2H3.
What are the key properties of 3-methylsulfonyl-1-[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one?
3-methylsulfonyl-1-[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 316.45 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 84584166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).