5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-2H-1,3-thiazole

C12H22N2O2S2 — CID 141227981

IUPAC5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-2H-1,3-thiazole
SMILESCC(C)(C)C1=CN(CC2CN(S(C)(=O)=O)C2)CS1
InChIInChI=1S/C12H22N2O2S2/c1-12(2,3)11-8-13(9-17-11)5-10-6-14(7-10)18(4,15)16/h8,10H,5-7,9H2,1-4H3
InChIKeyJEEMBBKQZMJXNZ-UHFFFAOYSA-N
MW290.45 g/mol
LogP1.77
Rot. Bonds3

About 5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-2H-1,3-thiazole

5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-2H-1,3-thiazole (PubChem CID 141227981) has the molecular formula C12H22N2O2S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-2H-1,3-thiazole.

Molecular Properties

Compound Name5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-2H-1,3-thiazole
PubChem CID141227981
Molecular FormulaC12H22N2O2S2
Molecular Weight290.45 g/mol
Exact Mass290.11
IUPAC Name5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-2H-1,3-thiazole
SMILESCC(C)(C)C1=CN(CC2CN(S(C)(=O)=O)C2)CS1
InChIInChI=1S/C12H22N2O2S2/c1-12(2,3)11-8-13(9-17-11)5-10-6-14(7-10)18(4,15)16/h8,10H,5-7,9H2,1-4H3
InChIKeyJEEMBBKQZMJXNZ-UHFFFAOYSA-N
XLogP1.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,2-dimethylpropyl)-1-methylsulfonylpyrrolidine
CID 59148137
N-(2,2-dimethylpropyl)-N-ethyl-1-(1-methylsulfonylazetidin-3-yl)methanesulfonamide
CID 138017930
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
(4aR,7aS)-6-methyl-1-[(1-methylsulfonylazetidin-3-yl)methyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
CID 136585550
4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79619930
2,6-dichloro-N-[(1-methylsulfonylazetidin-3-yl)methyl]-4-nitroaniline
CID 86801778
(1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 70739460
(3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 129355444
N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide
CID 25170023
4,5-ditert-butyl-1-(1-methylsulfonylazetidin-3-yl)pyrazole
CID 176871046
N-(3,5-dichlorophenyl)-1-methylsulfonylazetidine-3-carboxamide
CID 90513205
3-amino-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one
CID 116560110

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-2H-1,3-thiazole?
The IUPAC name of 5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-2H-1,3-thiazole (CID 141227981) is 5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-2H-1,3-thiazole.
What is the SMILES notation for 5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-2H-1,3-thiazole?
The canonical SMILES for 5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-2H-1,3-thiazole is CC(C)(C)C1=CN(CC2CN(S(C)(=O)=O)C2)CS1.
What is the InChIKey of 5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-2H-1,3-thiazole?
The InChIKey is JEEMBBKQZMJXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S2/c1-12(2,3)11-8-13(9-17-11)5-10-6-14(7-10)18(4,15)16/h8,10H,5-7,9H2,1-4H3.
What are the key properties of 5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-2H-1,3-thiazole?
5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-2H-1,3-thiazole has a molecular weight of 290.45 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-2H-1,3-thiazole is sourced from PubChem (CID 141227981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).