5-[5-[3-(6-fluorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole

C22H26FN5OS — CID 52946432

IUPAC5-[5-[3-(6-fluorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
SMILESCc1ncoc1-c1nnc(SCCCN2CCC3(CCc4cc(F)ccc43)C2)n1C
InChIInChI=1S/C22H26FN5OS/c1-15-19(29-14-24-15)20-25-26-21(27(20)2)30-11-3-9-28-10-8-22(13-28)7-6-16-12-17(23)4-5-18(16)22/h4-5,12,14H,3,6-11,13H2,1-2H3
InChIKeyJLHIRWIMDKSLJU-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.99
Rot. Bonds6

About 5-[5-[3-(6-fluorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole

5-[5-[3-(6-fluorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole (PubChem CID 52946432) has the molecular formula C22H26FN5OS and a molecular weight of 427.55 g/mol. Its IUPAC name is 5-[5-[3-(6-fluorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole.

Molecular Properties

Compound Name5-[5-[3-(6-fluorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
PubChem CID52946432
Molecular FormulaC22H26FN5OS
Molecular Weight427.55 g/mol
Exact Mass427.18
IUPAC Name5-[5-[3-(6-fluorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
SMILESCc1ncoc1-c1nnc(SCCCN2CCC3(CCc4cc(F)ccc43)C2)n1C
InChIInChI=1S/C22H26FN5OS/c1-15-19(29-14-24-15)20-25-26-21(27(20)2)30-11-3-9-28-10-8-22(13-28)7-6-16-12-17(23)4-5-18(16)22/h4-5,12,14H,3,6-11,13H2,1-2H3
InChIKeyJLHIRWIMDKSLJU-UHFFFAOYSA-N
XLogP3.99
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[5-[3-(6-fluorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-(6-fluorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?
The IUPAC name of 5-[5-[3-(6-fluorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole (CID 52946432) is 5-[5-[3-(6-fluorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole.
What is the SMILES notation for 5-[5-[3-(6-fluorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?
The canonical SMILES for 5-[5-[3-(6-fluorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole is Cc1ncoc1-c1nnc(SCCCN2CCC3(CCc4cc(F)ccc43)C2)n1C.
What is the InChIKey of 5-[5-[3-(6-fluorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?
The InChIKey is JLHIRWIMDKSLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5OS/c1-15-19(29-14-24-15)20-25-26-21(27(20)2)30-11-3-9-28-10-8-22(13-28)7-6-16-12-17(23)4-5-18(16)22/h4-5,12,14H,3,6-11,13H2,1-2H3.
What are the key properties of 5-[5-[3-(6-fluorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?
5-[5-[3-(6-fluorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole has a molecular weight of 427.55 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-(6-fluorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole is sourced from PubChem (CID 52946432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).