4,5-dimethyl-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylsulfanyl]-1,3-thiazole

C12H20N2O2S3 — CID 97031226

IUPAC4,5-dimethyl-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylsulfanyl]-1,3-thiazole
SMILESCc1nc(SC[C@@H]2CCCN(S(C)(=O)=O)C2)sc1C
InChIInChI=1S/C12H20N2O2S3/c1-9-10(2)18-12(13-9)17-8-11-5-4-6-14(7-11)19(3,15)16/h11H,4-8H2,1-3H3/t11-/m1/s1
InChIKeyXUSAWUPEYCNZTC-LLVKDONJSA-N
MW320.51 g/mol
LogP2.52
Rot. Bonds4

About 4,5-dimethyl-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylsulfanyl]-1,3-thiazole

4,5-dimethyl-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylsulfanyl]-1,3-thiazole (PubChem CID 97031226) has the molecular formula C12H20N2O2S3 and a molecular weight of 320.51 g/mol. Its IUPAC name is 4,5-dimethyl-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylsulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name4,5-dimethyl-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylsulfanyl]-1,3-thiazole
PubChem CID97031226
Molecular FormulaC12H20N2O2S3
Molecular Weight320.51 g/mol
Exact Mass320.07
IUPAC Name4,5-dimethyl-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylsulfanyl]-1,3-thiazole
SMILESCc1nc(SC[C@@H]2CCCN(S(C)(=O)=O)C2)sc1C
InChIInChI=1S/C12H20N2O2S3/c1-9-10(2)18-12(13-9)17-8-11-5-4-6-14(7-11)19(3,15)16/h11H,4-8H2,1-3H3/t11-/m1/s1
InChIKeyXUSAWUPEYCNZTC-LLVKDONJSA-N
XLogP2.52
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,5-dimethyl-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylsulfanyl]-1,3-thiazole with MolForge

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

Launch Full Analysis

Related Compounds

4,5-dimethyl-2-[6-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrimidin-4-yl]-1,3-thiazole
CID 132765382
4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
CID 79613120
1-[4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]phenyl]ethanol
CID 79620069
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 46983824
6-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 79612844
3-fluoro-5-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
CID 79609747
2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
CID 79613338
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
4,5-dimethyl-2-[6-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-pyridinyl]-1,3-thiazole
CID 124998697
1-(2,6-dimethyl-3-pyridinyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 105166956
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79609475
1-(1-methylsulfonylpiperidin-3-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 79604712

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylsulfanyl]-1,3-thiazole?
The IUPAC name of 4,5-dimethyl-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylsulfanyl]-1,3-thiazole (CID 97031226) is 4,5-dimethyl-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylsulfanyl]-1,3-thiazole.
What is the SMILES notation for 4,5-dimethyl-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylsulfanyl]-1,3-thiazole?
The canonical SMILES for 4,5-dimethyl-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylsulfanyl]-1,3-thiazole is Cc1nc(SC[C@@H]2CCCN(S(C)(=O)=O)C2)sc1C.
What is the InChIKey of 4,5-dimethyl-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylsulfanyl]-1,3-thiazole?
The InChIKey is XUSAWUPEYCNZTC-LLVKDONJSA-N. The full InChI is InChI=1S/C12H20N2O2S3/c1-9-10(2)18-12(13-9)17-8-11-5-4-6-14(7-11)19(3,15)16/h11H,4-8H2,1-3H3/t11-/m1/s1.
What are the key properties of 4,5-dimethyl-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylsulfanyl]-1,3-thiazole?
4,5-dimethyl-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylsulfanyl]-1,3-thiazole has a molecular weight of 320.51 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylsulfanyl]-1,3-thiazole is sourced from PubChem (CID 97031226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).