[(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone

C13H15F3N2OS — CID 164629512

IUPAC[(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone
SMILESCC1(C)CN(C(=O)c2csc(C(F)(F)F)n2)[C@H]1C1CC1
InChIInChI=1S/C13H15F3N2OS/c1-12(2)6-18(9(12)7-3-4-7)10(19)8-5-20-11(17-8)13(14,15)16/h5,7,9H,3-4,6H2,1-2H3/t9-/m0/s1
InChIKeyBGGFRYBIMREMKL-VIFPVBQESA-N
MW304.34 g/mol
LogP3.42
Rot. Bonds2

About [(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone

[(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone (PubChem CID 164629512) has the molecular formula C13H15F3N2OS and a molecular weight of 304.34 g/mol. Its IUPAC name is [(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone
PubChem CID164629512
Molecular FormulaC13H15F3N2OS
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Name[(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone
SMILESCC1(C)CN(C(=O)c2csc(C(F)(F)F)n2)[C@H]1C1CC1
InChIInChI=1S/C13H15F3N2OS/c1-12(2)6-18(9(12)7-3-4-7)10(19)8-5-20-11(17-8)13(14,15)16/h5,7,9H,3-4,6H2,1-2H3/t9-/m0/s1
InChIKeyBGGFRYBIMREMKL-VIFPVBQESA-N
XLogP3.42
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone (CID 164629512) is [(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone is CC1(C)CN(C(=O)c2csc(C(F)(F)F)n2)[C@H]1C1CC1.
What is the InChIKey of [(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is BGGFRYBIMREMKL-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15F3N2OS/c1-12(2)6-18(9(12)7-3-4-7)10(19)8-5-20-11(17-8)13(14,15)16/h5,7,9H,3-4,6H2,1-2H3/t9-/m0/s1.
What are the key properties of [(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone?
[(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 304.34 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 164629512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).