O-[[5-[3-(2-fluorophenyl)propyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate

C21H25FN2O4S2 — CID 90325993

IUPACO-[[5-[3-(2-fluorophenyl)propyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCc1c(C(=O)NCC2CCOC2)noc1CCCc1ccccc1F
InChIInChI=1S/C21H25FN2O4S2/c1-30-21(29)27-13-16-18(8-4-6-15-5-2-3-7-17(15)22)28-24-19(16)20(25)23-11-14-9-10-26-12-14/h2-3,5,7,14H,4,6,8-13H2,1H3,(H,23,25)
InChIKeySXAFXXIFIDREKQ-UHFFFAOYSA-N
MW452.57 g/mol
LogP3.92
Rot. Bonds9

About O-[[5-[3-(2-fluorophenyl)propyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate

O-[[5-[3-(2-fluorophenyl)propyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate (PubChem CID 90325993) has the molecular formula C21H25FN2O4S2 and a molecular weight of 452.57 g/mol. Its IUPAC name is O-[[5-[3-(2-fluorophenyl)propyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[[5-[3-(2-fluorophenyl)propyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate
PubChem CID90325993
Molecular FormulaC21H25FN2O4S2
Molecular Weight452.57 g/mol
Exact Mass452.12
IUPAC NameO-[[5-[3-(2-fluorophenyl)propyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCc1c(C(=O)NCC2CCOC2)noc1CCCc1ccccc1F
InChIInChI=1S/C21H25FN2O4S2/c1-30-21(29)27-13-16-18(8-4-6-15-5-2-3-7-17(15)22)28-24-19(16)20(25)23-11-14-9-10-26-12-14/h2-3,5,7,14H,4,6,8-13H2,1H3,(H,23,25)
InChIKeySXAFXXIFIDREKQ-UHFFFAOYSA-N
XLogP3.92
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze O-[[5-[3-(2-fluorophenyl)propyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of O-[[5-[3-(2-fluorophenyl)propyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate?
The IUPAC name of O-[[5-[3-(2-fluorophenyl)propyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate (CID 90325993) is O-[[5-[3-(2-fluorophenyl)propyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[[5-[3-(2-fluorophenyl)propyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate?
The canonical SMILES for O-[[5-[3-(2-fluorophenyl)propyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate is CSC(=S)OCc1c(C(=O)NCC2CCOC2)noc1CCCc1ccccc1F.
What is the InChIKey of O-[[5-[3-(2-fluorophenyl)propyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate?
The InChIKey is SXAFXXIFIDREKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4S2/c1-30-21(29)27-13-16-18(8-4-6-15-5-2-3-7-17(15)22)28-24-19(16)20(25)23-11-14-9-10-26-12-14/h2-3,5,7,14H,4,6,8-13H2,1H3,(H,23,25).
What are the key properties of O-[[5-[3-(2-fluorophenyl)propyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate?
O-[[5-[3-(2-fluorophenyl)propyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate has a molecular weight of 452.57 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[5-[3-(2-fluorophenyl)propyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate is sourced from PubChem (CID 90325993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).