1-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]ethanone

C14H17F3N2O2S — CID 136584846

IUPAC1-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]ethanone
SMILESO=C(Cc1csc(CCC(F)(F)F)n1)N1C[C@@H]2C(CO)[C@@H]2C1
InChIInChI=1S/C14H17F3N2O2S/c15-14(16,17)2-1-12-18-8(7-22-12)3-13(21)19-4-9-10(5-19)11(9)6-20/h7,9-11,20H,1-6H2/t9-,10+,11?
InChIKeyJCULBCZCUAVOIW-ZACCUICWSA-N
MW334.36 g/mol
LogP1.88
Rot. Bonds5

About 1-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]ethanone

1-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]ethanone (PubChem CID 136584846) has the molecular formula C14H17F3N2O2S and a molecular weight of 334.36 g/mol. Its IUPAC name is 1-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]ethanone
PubChem CID136584846
Molecular FormulaC14H17F3N2O2S
Molecular Weight334.36 g/mol
Exact Mass334.10
IUPAC Name1-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]ethanone
SMILESO=C(Cc1csc(CCC(F)(F)F)n1)N1C[C@@H]2C(CO)[C@@H]2C1
InChIInChI=1S/C14H17F3N2O2S/c15-14(16,17)2-1-12-18-8(7-22-12)3-13(21)19-4-9-10(5-19)11(9)6-20/h7,9-11,20H,1-6H2/t9-,10+,11?
InChIKeyJCULBCZCUAVOIW-ZACCUICWSA-N
XLogP1.88
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]ethanone (CID 136584846) is 1-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]ethanone is O=C(Cc1csc(CCC(F)(F)F)n1)N1C[C@@H]2C(CO)[C@@H]2C1.
What is the InChIKey of 1-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is JCULBCZCUAVOIW-ZACCUICWSA-N. The full InChI is InChI=1S/C14H17F3N2O2S/c15-14(16,17)2-1-12-18-8(7-22-12)3-13(21)19-4-9-10(5-19)11(9)6-20/h7,9-11,20H,1-6H2/t9-,10+,11?.
What are the key properties of 1-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]ethanone?
1-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 334.36 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 136584846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).