2-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole

C18H19F3N2OS — CID 12001278

IUPAC2-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole
SMILESFC(F)(F)c1ccc([C@]23C[C@H]2CN(CCCSc2ncco2)C3)cc1
InChIInChI=1S/C18H19F3N2OS/c19-18(20,21)14-4-2-13(3-5-14)17-10-15(17)11-23(12-17)7-1-9-25-16-22-6-8-24-16/h2-6,8,15H,1,7,9-12H2/t15-,17+/m0/s1
InChIKeySHGMNUJOGREFAP-DOTOQJQBSA-N
MW368.42 g/mol
LogP4.45
Rot. Bonds6

About 2-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole

2-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole (PubChem CID 12001278) has the molecular formula C18H19F3N2OS and a molecular weight of 368.42 g/mol. Its IUPAC name is 2-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole
PubChem CID12001278
Molecular FormulaC18H19F3N2OS
Molecular Weight368.42 g/mol
Exact Mass368.12
IUPAC Name2-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole
SMILESFC(F)(F)c1ccc([C@]23C[C@H]2CN(CCCSc2ncco2)C3)cc1
InChIInChI=1S/C18H19F3N2OS/c19-18(20,21)14-4-2-13(3-5-14)17-10-15(17)11-23(12-17)7-1-9-25-16-22-6-8-24-16/h2-6,8,15H,1,7,9-12H2/t15-,17+/m0/s1
InChIKeySHGMNUJOGREFAP-DOTOQJQBSA-N
XLogP4.45
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole?
The IUPAC name of 2-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole (CID 12001278) is 2-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole.
What is the SMILES notation for 2-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole?
The canonical SMILES for 2-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole is FC(F)(F)c1ccc([C@]23C[C@H]2CN(CCCSc2ncco2)C3)cc1.
What is the InChIKey of 2-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole?
The InChIKey is SHGMNUJOGREFAP-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H19F3N2OS/c19-18(20,21)14-4-2-13(3-5-14)17-10-15(17)11-23(12-17)7-1-9-25-16-22-6-8-24-16/h2-6,8,15H,1,7,9-12H2/t15-,17+/m0/s1.
What are the key properties of 2-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole?
2-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole has a molecular weight of 368.42 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole is sourced from PubChem (CID 12001278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).