5-[[(4S)-3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole

C12H17F3N2S — CID 99834117

IUPAC5-[[(4S)-3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole
SMILESCC1(C)CN(Cc2cncs2)CC[C@@H]1C(F)(F)F
InChIInChI=1S/C12H17F3N2S/c1-11(2)7-17(6-9-5-16-8-18-9)4-3-10(11)12(13,14)15/h5,8,10H,3-4,6-7H2,1-2H3/t10-/m0/s1
InChIKeyIQXRAASISIBMCK-JTQLQIEISA-N
MW278.34 g/mol
LogP3.55
Rot. Bonds2

About 5-[[(4S)-3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole

5-[[(4S)-3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 99834117) has the molecular formula C12H17F3N2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 5-[[(4S)-3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[[(4S)-3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole
PubChem CID99834117
Molecular FormulaC12H17F3N2S
Molecular Weight278.34 g/mol
Exact Mass278.11
IUPAC Name5-[[(4S)-3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole
SMILESCC1(C)CN(Cc2cncs2)CC[C@@H]1C(F)(F)F
InChIInChI=1S/C12H17F3N2S/c1-11(2)7-17(6-9-5-16-8-18-9)4-3-10(11)12(13,14)15/h5,8,10H,3-4,6-7H2,1-2H3/t10-/m0/s1
InChIKeyIQXRAASISIBMCK-JTQLQIEISA-N
XLogP3.55
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 1481531
CID 1481531
CID 3736777
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CID 1481538
CID 1481538
CID 75500661
CID 75500661
CID 126793861
CID 126793861
CID 146338346
CID 146338346
CID 153556178
CID 153556178
CID 169104518
CID 169104518
CID 75500662
CID 75500662
CID 75506976
CID 75506976
CID 75509426
CID 75509426
CID 79764597
CID 79764597

Frequently Asked Questions

What is the IUPAC name of 5-[[(4S)-3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 5-[[(4S)-3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole (CID 99834117) is 5-[[(4S)-3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 5-[[(4S)-3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 5-[[(4S)-3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole is CC1(C)CN(Cc2cncs2)CC[C@@H]1C(F)(F)F.
What is the InChIKey of 5-[[(4S)-3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is IQXRAASISIBMCK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17F3N2S/c1-11(2)7-17(6-9-5-16-8-18-9)4-3-10(11)12(13,14)15/h5,8,10H,3-4,6-7H2,1-2H3/t10-/m0/s1.
What are the key properties of 5-[[(4S)-3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole?
5-[[(4S)-3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 278.34 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4S)-3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 99834117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).