4-methyl-5-[4-methyl-5-[3-[(1R,5S)-6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole

C22H25F3N6OS — CID 126566361

IUPAC4-methyl-5-[4-methyl-5-[3-[(1R,5S)-6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
SMILESCc1ncoc1-c1nnc(SCCCN2C[C@@H]3CN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)n1C
InChIInChI=1S/C22H25F3N6OS/c1-14-19(32-13-26-14)20-27-28-21(29(20)2)33-9-3-8-30-10-15-11-31(18(15)12-30)17-6-4-16(5-7-17)22(23,24)25/h4-7,13,15,18H,3,8-12H2,1-2H3/t15-,18-/m1/s1
InChIKeyVYCBASLVLXPETI-CRAIPNDOSA-N
MW478.54 g/mol
LogP4.10
Rot. Bonds7

About 4-methyl-5-[4-methyl-5-[3-[(1R,5S)-6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole

4-methyl-5-[4-methyl-5-[3-[(1R,5S)-6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole (PubChem CID 126566361) has the molecular formula C22H25F3N6OS and a molecular weight of 478.54 g/mol. Its IUPAC name is 4-methyl-5-[4-methyl-5-[3-[(1R,5S)-6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name4-methyl-5-[4-methyl-5-[3-[(1R,5S)-6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
PubChem CID126566361
Molecular FormulaC22H25F3N6OS
Molecular Weight478.54 g/mol
Exact Mass478.18
IUPAC Name4-methyl-5-[4-methyl-5-[3-[(1R,5S)-6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
SMILESCc1ncoc1-c1nnc(SCCCN2C[C@@H]3CN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)n1C
InChIInChI=1S/C22H25F3N6OS/c1-14-19(32-13-26-14)20-27-28-21(29(20)2)33-9-3-8-30-10-15-11-31(18(15)12-30)17-6-4-16(5-7-17)22(23,24)25/h4-7,13,15,18H,3,8-12H2,1-2H3/t15-,18-/m1/s1
InChIKeyVYCBASLVLXPETI-CRAIPNDOSA-N
XLogP4.10
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-methyl-5-[4-methyl-5-[3-[(1R,5S)-6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.0]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,5S)-6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole (CID 126566361) is 4-methyl-5-[4-methyl-5-[3-[(1R,5S)-6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.0]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,5S)-6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.0]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,5S)-6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole is Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3CN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)n1C.
What is the InChIKey of 4-methyl-5-[4-methyl-5-[3-[(1R,5S)-6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
The InChIKey is VYCBASLVLXPETI-CRAIPNDOSA-N. The full InChI is InChI=1S/C22H25F3N6OS/c1-14-19(32-13-26-14)20-27-28-21(29(20)2)33-9-3-8-30-10-15-11-31(18(15)12-30)17-6-4-16(5-7-17)22(23,24)25/h4-7,13,15,18H,3,8-12H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of 4-methyl-5-[4-methyl-5-[3-[(1R,5S)-6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
4-methyl-5-[4-methyl-5-[3-[(1R,5S)-6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole has a molecular weight of 478.54 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-methyl-5-[3-[(1R,5S)-6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole is sourced from PubChem (CID 126566361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).