1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one

C22H19N3O5S — CID 41293009

IUPAC1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
SMILESO=C(CSc1nnc([C@H]2COc3ccccc3O2)o1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C22H19N3O5S/c26-16(14-7-9-15(10-8-14)25-11-3-6-20(25)27)13-31-22-24-23-21(30-22)19-12-28-17-4-1-2-5-18(17)29-19/h1-2,4-5,7-10,19H,3,6,11-13H2/t19-/m1/s1
InChIKeyXYSLQYPIGOUQPY-LJQANCHMSA-N
MW437.48 g/mol
LogP3.68
Rot. Bonds6

About 1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one

1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one (PubChem CID 41293009) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is 1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
PubChem CID41293009
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
SMILESO=C(CSc1nnc([C@H]2COc3ccccc3O2)o1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C22H19N3O5S/c26-16(14-7-9-15(10-8-14)25-11-3-6-20(25)27)13-31-22-24-23-21(30-22)19-12-28-17-4-1-2-5-18(17)29-19/h1-2,4-5,7-10,19H,3,6,11-13H2/t19-/m1/s1
InChIKeyXYSLQYPIGOUQPY-LJQANCHMSA-N
XLogP3.68
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 41135392
1-[4-[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 8841173
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2155880
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2155879
1-[4-[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 55404466
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 38449215
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 43031705
1-[4-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 8975056
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 27953190
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 41208560
2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole
CID 94873297
1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 43031704

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one (CID 41293009) is 1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one is O=C(CSc1nnc([C@H]2COc3ccccc3O2)o1)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one?
The InChIKey is XYSLQYPIGOUQPY-LJQANCHMSA-N. The full InChI is InChI=1S/C22H19N3O5S/c26-16(14-7-9-15(10-8-14)25-11-3-6-20(25)27)13-31-22-24-23-21(30-22)19-12-28-17-4-1-2-5-18(17)29-19/h1-2,4-5,7-10,19H,3,6,11-13H2/t19-/m1/s1.
What are the key properties of 1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one?
1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one has a molecular weight of 437.48 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 41293009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).