2-cyclopentyl-4-[[2-(2,6-difluoro-3-methylphenyl)-6-fluorophenoxy]methyl]-1,3-oxazole;S-methylthiohydroxylamine

C23H25F3N2O2S — CID 172613301

IUPAC2-cyclopentyl-4-[[2-(2,6-difluoro-3-methylphenyl)-6-fluorophenoxy]methyl]-1,3-oxazole;S-methylthiohydroxylamine
SMILESCSN.Cc1ccc(F)c(-c2cccc(F)c2OCc2coc(C3CCCC3)n2)c1F
InChIInChI=1S/C22H20F3NO2.CH5NS/c1-13-9-10-17(23)19(20(13)25)16-7-4-8-18(24)21(16)27-11-15-12-28-22(26-15)14-5-2-3-6-14;1-3-2/h4,7-10,12,14H,2-3,5-6,11H2,1H3;2H2,1H3
InChIKeyAPVOSEMMNANCEQ-UHFFFAOYSA-N
MW450.53 g/mol
LogP6.53
Rot. Bonds5

About 2-cyclopentyl-4-[[2-(2,6-difluoro-3-methylphenyl)-6-fluorophenoxy]methyl]-1,3-oxazole;S-methylthiohydroxylamine

2-cyclopentyl-4-[[2-(2,6-difluoro-3-methylphenyl)-6-fluorophenoxy]methyl]-1,3-oxazole;S-methylthiohydroxylamine (PubChem CID 172613301) has the molecular formula C23H25F3N2O2S and a molecular weight of 450.53 g/mol. Its IUPAC name is 2-cyclopentyl-4-[[2-(2,6-difluoro-3-methylphenyl)-6-fluorophenoxy]methyl]-1,3-oxazole;S-methylthiohydroxylamine.

Molecular Properties

Compound Name2-cyclopentyl-4-[[2-(2,6-difluoro-3-methylphenyl)-6-fluorophenoxy]methyl]-1,3-oxazole;S-methylthiohydroxylamine
PubChem CID172613301
Molecular FormulaC23H25F3N2O2S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name2-cyclopentyl-4-[[2-(2,6-difluoro-3-methylphenyl)-6-fluorophenoxy]methyl]-1,3-oxazole;S-methylthiohydroxylamine
SMILESCSN.Cc1ccc(F)c(-c2cccc(F)c2OCc2coc(C3CCCC3)n2)c1F
InChIInChI=1S/C22H20F3NO2.CH5NS/c1-13-9-10-17(23)19(20(13)25)16-7-4-8-18(24)21(16)27-11-15-12-28-22(26-15)14-5-2-3-6-14;1-3-2/h4,7-10,12,14H,2-3,5-6,11H2,1H3;2H2,1H3
InChIKeyAPVOSEMMNANCEQ-UHFFFAOYSA-N
XLogP6.53
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-[[2-(2,6-difluoro-3-methylphenyl)-6-fluorophenoxy]methyl]-1,3-oxazole;S-methylthiohydroxylamine?
The IUPAC name of 2-cyclopentyl-4-[[2-(2,6-difluoro-3-methylphenyl)-6-fluorophenoxy]methyl]-1,3-oxazole;S-methylthiohydroxylamine (CID 172613301) is 2-cyclopentyl-4-[[2-(2,6-difluoro-3-methylphenyl)-6-fluorophenoxy]methyl]-1,3-oxazole;S-methylthiohydroxylamine.
What is the SMILES notation for 2-cyclopentyl-4-[[2-(2,6-difluoro-3-methylphenyl)-6-fluorophenoxy]methyl]-1,3-oxazole;S-methylthiohydroxylamine?
The canonical SMILES for 2-cyclopentyl-4-[[2-(2,6-difluoro-3-methylphenyl)-6-fluorophenoxy]methyl]-1,3-oxazole;S-methylthiohydroxylamine is CSN.Cc1ccc(F)c(-c2cccc(F)c2OCc2coc(C3CCCC3)n2)c1F.
What is the InChIKey of 2-cyclopentyl-4-[[2-(2,6-difluoro-3-methylphenyl)-6-fluorophenoxy]methyl]-1,3-oxazole;S-methylthiohydroxylamine?
The InChIKey is APVOSEMMNANCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO2.CH5NS/c1-13-9-10-17(23)19(20(13)25)16-7-4-8-18(24)21(16)27-11-15-12-28-22(26-15)14-5-2-3-6-14;1-3-2/h4,7-10,12,14H,2-3,5-6,11H2,1H3;2H2,1H3.
What are the key properties of 2-cyclopentyl-4-[[2-(2,6-difluoro-3-methylphenyl)-6-fluorophenoxy]methyl]-1,3-oxazole;S-methylthiohydroxylamine?
2-cyclopentyl-4-[[2-(2,6-difluoro-3-methylphenyl)-6-fluorophenoxy]methyl]-1,3-oxazole;S-methylthiohydroxylamine has a molecular weight of 450.53 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-[[2-(2,6-difluoro-3-methylphenyl)-6-fluorophenoxy]methyl]-1,3-oxazole;S-methylthiohydroxylamine is sourced from PubChem (CID 172613301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).