2-(methylsulfonylmethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole

C12H17F3N2O2S2 — CID 71988649

IUPAC2-(methylsulfonylmethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole
SMILESCS(=O)(=O)Cc1nc(CN2CCC(C(F)(F)F)CC2)cs1
InChIInChI=1S/C12H17F3N2O2S2/c1-21(18,19)8-11-16-10(7-20-11)6-17-4-2-9(3-5-17)12(13,14)15/h7,9H,2-6,8H2,1H3
InChIKeyLRVPMEBMIHYGHI-UHFFFAOYSA-N
MW342.41 g/mol
LogP2.46
Rot. Bonds4

About 2-(methylsulfonylmethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole

2-(methylsulfonylmethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 71988649) has the molecular formula C12H17F3N2O2S2 and a molecular weight of 342.41 g/mol. Its IUPAC name is 2-(methylsulfonylmethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(methylsulfonylmethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole
PubChem CID71988649
Molecular FormulaC12H17F3N2O2S2
Molecular Weight342.41 g/mol
Exact Mass342.07
IUPAC Name2-(methylsulfonylmethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole
SMILESCS(=O)(=O)Cc1nc(CN2CCC(C(F)(F)F)CC2)cs1
InChIInChI=1S/C12H17F3N2O2S2/c1-21(18,19)8-11-16-10(7-20-11)6-17-4-2-9(3-5-17)12(13,14)15/h7,9H,2-6,8H2,1H3
InChIKeyLRVPMEBMIHYGHI-UHFFFAOYSA-N
XLogP2.46
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(Piperidin-1-ylmethyl)-2-propan-2-yl-1,3-thiazole
CID 53523916
N-(2-methylsulfonylethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-2-amine
CID 84590547
4-[(2-Propyl-1,3-thiazol-4-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 71879328
2-Cyclopropyl-4-((4-(trifluoromethyl)piperidin-1-yl)methyl)thiazole
CID 121020644
2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 129618561
1-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 164636953
4-[(4-Propan-2-ylpiperidin-1-yl)methyl]-2-(trifluoromethyl)-1,3-thiazole
CID 58395264
4-[(4-Tert-butylpiperidin-1-yl)methyl]-2-(trifluoromethyl)-1,3-thiazole
CID 58395343
4-[(4-Methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)-1,3-thiazole
CID 68260724
4-[(4-Ethylpiperidin-1-yl)methyl]-2-(trifluoromethyl)-1,3-thiazole
CID 68261207
4-Methyl-1-{[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl}piperidine
CID 172006468
2-Methyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride
CID 90485341

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylmethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-(methylsulfonylmethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole (CID 71988649) is 2-(methylsulfonylmethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-(methylsulfonylmethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-(methylsulfonylmethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole is CS(=O)(=O)Cc1nc(CN2CCC(C(F)(F)F)CC2)cs1.
What is the InChIKey of 2-(methylsulfonylmethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is LRVPMEBMIHYGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S2/c1-21(18,19)8-11-16-10(7-20-11)6-17-4-2-9(3-5-17)12(13,14)15/h7,9H,2-6,8H2,1H3.
What are the key properties of 2-(methylsulfonylmethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole?
2-(methylsulfonylmethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 342.41 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 71988649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).