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

C23H26F3N5OS — CID 11167474

IUPAC4-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
SMILESCc1ncoc1-c1nnc(SCCC(C)N2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIInChI=1S/C23H26F3N5OS/c1-14(8-9-33-21-29-28-20(30(21)3)19-15(2)27-13-32-19)31-11-18-10-22(18,12-31)16-4-6-17(7-5-16)23(24,25)26/h4-7,13-14,18H,8-12H2,1-3H3/t14?,18-,22+/m0/s1
InChIKeyGLSJOAMLOIMSGI-KMDAROACSA-N
MW477.56 g/mol
LogP4.94
Rot. Bonds7

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

4-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole (PubChem CID 11167474) 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-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name4-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
PubChem CID11167474
Molecular FormulaC23H26F3N5OS
Molecular Weight477.56 g/mol
Exact Mass477.18
IUPAC Name4-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
SMILESCc1ncoc1-c1nnc(SCCC(C)N2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIInChI=1S/C23H26F3N5OS/c1-14(8-9-33-21-29-28-20(30(21)3)19-15(2)27-13-32-19)31-11-18-10-22(18,12-31)16-4-6-17(7-5-16)23(24,25)26/h4-7,13-14,18H,8-12H2,1-3H3/t14?,18-,22+/m0/s1
InChIKeyGLSJOAMLOIMSGI-KMDAROACSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
The IUPAC name of 4-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole (CID 11167474) is 4-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole.
What is the SMILES notation for 4-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
The canonical SMILES for 4-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole is Cc1ncoc1-c1nnc(SCCC(C)N2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C.
What is the InChIKey of 4-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
The InChIKey is GLSJOAMLOIMSGI-KMDAROACSA-N. The full InChI is InChI=1S/C23H26F3N5OS/c1-14(8-9-33-21-29-28-20(30(21)3)19-15(2)27-13-32-19)31-11-18-10-22(18,12-31)16-4-6-17(7-5-16)23(24,25)26/h4-7,13-14,18H,8-12H2,1-3H3/t14?,18-,22+/m0/s1.
What are the key properties of 4-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
4-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butylsulfanyl]-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-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole is sourced from PubChem (CID 11167474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).