4-methyl-5-[4-methyl-5-[3-[(1R)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole

C23H26F3N5OS — CID 149278735

IUPAC4-methyl-5-[4-methyl-5-[3-[(1R)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
SMILESCc1ncoc1-c1nnc(SCCCN2CCC3C[C@@]3(c3cccc(C(F)(F)F)c3)C2)n1C
InChIInChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-10-4-8-31-9-7-18-12-22(18,13-31)16-5-3-6-17(11-16)23(24,25)26/h3,5-6,11,14,18H,4,7-10,12-13H2,1-2H3/t18?,22-/m0/s1
InChIKeyXSNMDMSHDAOPPM-YSYXNDDBSA-N
MW477.56 g/mol
LogP4.94
Rot. Bonds7

About 4-methyl-5-[4-methyl-5-[3-[(1R)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole

4-methyl-5-[4-methyl-5-[3-[(1R)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole (PubChem CID 149278735) has the molecular formula C23H26F3N5OS and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-methyl-5-[4-methyl-5-[3-[(1R)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name4-methyl-5-[4-methyl-5-[3-[(1R)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
PubChem CID149278735
Molecular FormulaC23H26F3N5OS
Molecular Weight477.56 g/mol
Exact Mass477.18
IUPAC Name4-methyl-5-[4-methyl-5-[3-[(1R)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
SMILESCc1ncoc1-c1nnc(SCCCN2CCC3C[C@@]3(c3cccc(C(F)(F)F)c3)C2)n1C
InChIInChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-10-4-8-31-9-7-18-12-22(18,13-31)16-5-3-6-17(11-16)23(24,25)26/h3,5-6,11,14,18H,4,7-10,12-13H2,1-2H3/t18?,22-/m0/s1
InChIKeyXSNMDMSHDAOPPM-YSYXNDDBSA-N
XLogP4.94
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-methyl-5-[4-methyl-5-[3-[(1R)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-methyl-5-[3-[(1R)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
The IUPAC name of 4-methyl-5-[4-methyl-5-[3-[(1R)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole (CID 149278735) is 4-methyl-5-[4-methyl-5-[3-[(1R)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole.
What is the SMILES notation for 4-methyl-5-[4-methyl-5-[3-[(1R)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
The canonical SMILES for 4-methyl-5-[4-methyl-5-[3-[(1R)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole is Cc1ncoc1-c1nnc(SCCCN2CCC3C[C@@]3(c3cccc(C(F)(F)F)c3)C2)n1C.
What is the InChIKey of 4-methyl-5-[4-methyl-5-[3-[(1R)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
The InChIKey is XSNMDMSHDAOPPM-YSYXNDDBSA-N. The full InChI is InChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-10-4-8-31-9-7-18-12-22(18,13-31)16-5-3-6-17(11-16)23(24,25)26/h3,5-6,11,14,18H,4,7-10,12-13H2,1-2H3/t18?,22-/m0/s1.
What are the key properties of 4-methyl-5-[4-methyl-5-[3-[(1R)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
4-methyl-5-[4-methyl-5-[3-[(1R)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole has a molecular weight of 477.56 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-methyl-5-[3-[(1R)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole is sourced from PubChem (CID 149278735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).