[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-[(1S,5S,6R)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone

C15H19F3N2OS — CID 95787896

IUPAC[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-[(1S,5S,6R)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone
SMILESCc1nc(CC(C)C)sc1C(=O)N1CC[C@@H]2[C@H]1[C@@H]2C(F)(F)F
InChIInChI=1S/C15H19F3N2OS/c1-7(2)6-10-19-8(3)13(22-10)14(21)20-5-4-9-11(12(9)20)15(16,17)18/h7,9,11-12H,4-6H2,1-3H3/t9-,11+,12-/m0/s1
InChIKeyJMDDZUISVNYKNM-WCQGTBRESA-N
MW332.39 g/mol
LogP3.67
Rot. Bonds3

About [4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-[(1S,5S,6R)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone

[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-[(1S,5S,6R)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone (PubChem CID 95787896) has the molecular formula C15H19F3N2OS and a molecular weight of 332.39 g/mol. Its IUPAC name is [4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-[(1S,5S,6R)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone.

Molecular Properties

Compound Name[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-[(1S,5S,6R)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone
PubChem CID95787896
Molecular FormulaC15H19F3N2OS
Molecular Weight332.39 g/mol
Exact Mass332.12
IUPAC Name[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-[(1S,5S,6R)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone
SMILESCc1nc(CC(C)C)sc1C(=O)N1CC[C@@H]2[C@H]1[C@@H]2C(F)(F)F
InChIInChI=1S/C15H19F3N2OS/c1-7(2)6-10-19-8(3)13(22-10)14(21)20-5-4-9-11(12(9)20)15(16,17)18/h7,9,11-12H,4-6H2,1-3H3/t9-,11+,12-/m0/s1
InChIKeyJMDDZUISVNYKNM-WCQGTBRESA-N
XLogP3.67
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-[(1S,5S,6R)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone?
The IUPAC name of [4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-[(1S,5S,6R)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone (CID 95787896) is [4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-[(1S,5S,6R)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone.
What is the SMILES notation for [4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-[(1S,5S,6R)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone?
The canonical SMILES for [4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-[(1S,5S,6R)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone is Cc1nc(CC(C)C)sc1C(=O)N1CC[C@@H]2[C@H]1[C@@H]2C(F)(F)F.
What is the InChIKey of [4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-[(1S,5S,6R)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone?
The InChIKey is JMDDZUISVNYKNM-WCQGTBRESA-N. The full InChI is InChI=1S/C15H19F3N2OS/c1-7(2)6-10-19-8(3)13(22-10)14(21)20-5-4-9-11(12(9)20)15(16,17)18/h7,9,11-12H,4-6H2,1-3H3/t9-,11+,12-/m0/s1.
What are the key properties of [4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-[(1S,5S,6R)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone?
[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-[(1S,5S,6R)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone has a molecular weight of 332.39 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-[(1S,5S,6R)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone is sourced from PubChem (CID 95787896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).