2-[3-(3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,3-oxazole;trifluoromethylbenzene

C18H21F3N2OS — CID 143368660

IUPAC2-[3-(3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,3-oxazole;trifluoromethylbenzene
SMILESFC(F)(F)c1ccccc1.c1coc(SCCCN2CC3CC3C2)n1
InChIInChI=1S/C11H16N2OS.C7H5F3/c1(5-15-11-12-2-4-14-11)3-13-7-9-6-10(9)8-13;8-7(9,10)6-4-2-1-3-5-6/h2,4,9-10H,1,3,5-8H2;1-5H
InChIKeyBDJWBNXAMIAIFX-UHFFFAOYSA-N
MW370.44 g/mol
LogP4.81
Rot. Bonds5

About 2-[3-(3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,3-oxazole;trifluoromethylbenzene

2-[3-(3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,3-oxazole;trifluoromethylbenzene (PubChem CID 143368660) has the molecular formula C18H21F3N2OS and a molecular weight of 370.44 g/mol. Its IUPAC name is 2-[3-(3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,3-oxazole;trifluoromethylbenzene.

Molecular Properties

Compound Name2-[3-(3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,3-oxazole;trifluoromethylbenzene
PubChem CID143368660
Molecular FormulaC18H21F3N2OS
Molecular Weight370.44 g/mol
Exact Mass370.13
IUPAC Name2-[3-(3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,3-oxazole;trifluoromethylbenzene
SMILESFC(F)(F)c1ccccc1.c1coc(SCCCN2CC3CC3C2)n1
InChIInChI=1S/C11H16N2OS.C7H5F3/c1(5-15-11-12-2-4-14-11)3-13-7-9-6-10(9)8-13;8-7(9,10)6-4-2-1-3-5-6/h2,4,9-10H,1,3,5-8H2;1-5H
InChIKeyBDJWBNXAMIAIFX-UHFFFAOYSA-N
XLogP4.81
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 54.81
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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Related Compounds

2-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole
CID 12001278
2-[(2,6-Difluorophenyl)methylsulfanyl]-1,3-oxazole
CID 67022476
2-[(2,5-Difluorophenyl)methylsulfanyl]-1,3-oxazole
CID 67022830
2-(3-Fluorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanamine
CID 106921761
2-(4-Fluorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanamine
CID 106921768
2-(2-Fluorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanamine
CID 106921840
1-[(2,4-Difluorophenyl)methyl]-3-(1,3-oxazol-2-ylsulfanyl)piperidin-2-one
CID 121534788
(3R)-1-[(2,4-difluorophenyl)methyl]-3-(1,3-oxazol-2-ylsulfanyl)piperidin-2-one
CID 124882107
(3S)-1-[(2,4-difluorophenyl)methyl]-3-(1,3-oxazol-2-ylsulfanyl)piperidin-2-one
CID 124882110
2-(Benzylthio)oxazole
CID 67022632

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,3-oxazole;trifluoromethylbenzene?
The IUPAC name of 2-[3-(3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,3-oxazole;trifluoromethylbenzene (CID 143368660) is 2-[3-(3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,3-oxazole;trifluoromethylbenzene.
What is the SMILES notation for 2-[3-(3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,3-oxazole;trifluoromethylbenzene?
The canonical SMILES for 2-[3-(3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,3-oxazole;trifluoromethylbenzene is FC(F)(F)c1ccccc1.c1coc(SCCCN2CC3CC3C2)n1.
What is the InChIKey of 2-[3-(3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,3-oxazole;trifluoromethylbenzene?
The InChIKey is BDJWBNXAMIAIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS.C7H5F3/c1(5-15-11-12-2-4-14-11)3-13-7-9-6-10(9)8-13;8-7(9,10)6-4-2-1-3-5-6/h2,4,9-10H,1,3,5-8H2;1-5H.
What are the key properties of 2-[3-(3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,3-oxazole;trifluoromethylbenzene?
2-[3-(3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,3-oxazole;trifluoromethylbenzene has a molecular weight of 370.44 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,3-oxazole;trifluoromethylbenzene is sourced from PubChem (CID 143368660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).