3-[[3-[1-(2,4-difluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide

C19H22F2N2O3S — CID 138995317

IUPAC3-[[3-[1-(2,4-difluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(Cc2nc(C3(c4ccc(F)cc4F)CCCC3)no2)C1
InChIInChI=1S/C19H22F2N2O3S/c20-14-5-6-15(16(21)11-14)19(7-1-2-8-19)18-22-17(26-23-18)10-13-4-3-9-27(24,25)12-13/h5-6,11,13H,1-4,7-10,12H2
InChIKeyAEFLURLHSSQCPX-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.58
Rot. Bonds4

About 3-[[3-[1-(2,4-difluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide

3-[[3-[1-(2,4-difluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide (PubChem CID 138995317) has the molecular formula C19H22F2N2O3S and a molecular weight of 396.46 g/mol. Its IUPAC name is 3-[[3-[1-(2,4-difluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name3-[[3-[1-(2,4-difluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide
PubChem CID138995317
Molecular FormulaC19H22F2N2O3S
Molecular Weight396.46 g/mol
Exact Mass396.13
IUPAC Name3-[[3-[1-(2,4-difluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(Cc2nc(C3(c4ccc(F)cc4F)CCCC3)no2)C1
InChIInChI=1S/C19H22F2N2O3S/c20-14-5-6-15(16(21)11-14)19(7-1-2-8-19)18-22-17(26-23-18)10-13-4-3-9-27(24,25)12-13/h5-6,11,13H,1-4,7-10,12H2
InChIKeyAEFLURLHSSQCPX-UHFFFAOYSA-N
XLogP3.58
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[1-(2,4-difluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide?
The IUPAC name of 3-[[3-[1-(2,4-difluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide (CID 138995317) is 3-[[3-[1-(2,4-difluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide.
What is the SMILES notation for 3-[[3-[1-(2,4-difluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide?
The canonical SMILES for 3-[[3-[1-(2,4-difluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide is O=S1(=O)CCCC(Cc2nc(C3(c4ccc(F)cc4F)CCCC3)no2)C1.
What is the InChIKey of 3-[[3-[1-(2,4-difluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide?
The InChIKey is AEFLURLHSSQCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O3S/c20-14-5-6-15(16(21)11-14)19(7-1-2-8-19)18-22-17(26-23-18)10-13-4-3-9-27(24,25)12-13/h5-6,11,13H,1-4,7-10,12H2.
What are the key properties of 3-[[3-[1-(2,4-difluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide?
3-[[3-[1-(2,4-difluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide has a molecular weight of 396.46 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[1-(2,4-difluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide is sourced from PubChem (CID 138995317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).