5-[5-[3-[(2S,3R)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole

C22H25F2N5OS — CID 121304777

IUPAC5-[5-[3-[(2S,3R)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
SMILESCc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@@H]3c3ccc(F)cc3F)C2)n1C
InChIInChI=1S/C22H25F2N5OS/c1-14-19(30-13-25-14)20-26-27-21(28(20)2)31-9-3-7-29-8-6-22(12-29)11-17(22)16-5-4-15(23)10-18(16)24/h4-5,10,13,17H,3,6-9,11-12H2,1-2H3/t17-,22-/m1/s1
InChIKeyXIHOJUYAGODVFH-VGOFRKELSA-N
MW445.54 g/mol
LogP4.42
Rot. Bonds7

About 5-[5-[3-[(2S,3R)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole

5-[5-[3-[(2S,3R)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole (PubChem CID 121304777) has the molecular formula C22H25F2N5OS and a molecular weight of 445.54 g/mol. Its IUPAC name is 5-[5-[3-[(2S,3R)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole.

Molecular Properties

Compound Name5-[5-[3-[(2S,3R)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
PubChem CID121304777
Molecular FormulaC22H25F2N5OS
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name5-[5-[3-[(2S,3R)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
SMILESCc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@@H]3c3ccc(F)cc3F)C2)n1C
InChIInChI=1S/C22H25F2N5OS/c1-14-19(30-13-25-14)20-26-27-21(28(20)2)31-9-3-7-29-8-6-22(12-29)11-17(22)16-5-4-15(23)10-18(16)24/h4-5,10,13,17H,3,6-9,11-12H2,1-2H3/t17-,22-/m1/s1
InChIKeyXIHOJUYAGODVFH-VGOFRKELSA-N
XLogP4.42
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-[5-[3-[(2S,3R)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?
The IUPAC name of 5-[5-[3-[(2S,3R)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole (CID 121304777) is 5-[5-[3-[(2S,3R)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole.
What is the SMILES notation for 5-[5-[3-[(2S,3R)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?
The canonical SMILES for 5-[5-[3-[(2S,3R)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole is Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@@H]3c3ccc(F)cc3F)C2)n1C.
What is the InChIKey of 5-[5-[3-[(2S,3R)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?
The InChIKey is XIHOJUYAGODVFH-VGOFRKELSA-N. The full InChI is InChI=1S/C22H25F2N5OS/c1-14-19(30-13-25-14)20-26-27-21(28(20)2)31-9-3-7-29-8-6-22(12-29)11-17(22)16-5-4-15(23)10-18(16)24/h4-5,10,13,17H,3,6-9,11-12H2,1-2H3/t17-,22-/m1/s1.
What are the key properties of 5-[5-[3-[(2S,3R)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?
5-[5-[3-[(2S,3R)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole has a molecular weight of 445.54 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[(2S,3R)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole is sourced from PubChem (CID 121304777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).