N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-2-phenoxyacetamide

C22H22N4O5 — CID 28960977

IUPACN-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-2-phenoxyacetamide
SMILESCN1C[C@@H](NC(=O)COc2ccccc2)C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C22H22N4O5/c1-26-11-15(23-20(27)12-28-16-5-3-2-4-6-16)10-17(26)22-24-21(25-31-22)14-7-8-18-19(9-14)30-13-29-18/h2-9,15,17H,10-13H2,1H3,(H,23,27)/t15-,17-/m0/s1
InChIKeyVJQCRKJUZACTID-RDJZCZTQSA-N
MW422.44 g/mol
LogP2.41
Rot. Bonds6

About N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-2-phenoxyacetamide

N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-2-phenoxyacetamide (PubChem CID 28960977) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-2-phenoxyacetamide
PubChem CID28960977
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC NameN-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-2-phenoxyacetamide
SMILESCN1C[C@@H](NC(=O)COc2ccccc2)C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C22H22N4O5/c1-26-11-15(23-20(27)12-28-16-5-3-2-4-6-16)10-17(26)22-24-21(25-31-22)14-7-8-18-19(9-14)30-13-29-18/h2-9,15,17H,10-13H2,1H3,(H,23,27)/t15-,17-/m0/s1
InChIKeyVJQCRKJUZACTID-RDJZCZTQSA-N
XLogP2.41
TPSA98.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-2-phenoxyacetamide?
The IUPAC name of N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-2-phenoxyacetamide (CID 28960977) is N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-2-phenoxyacetamide is CN1C[C@@H](NC(=O)COc2ccccc2)C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-2-phenoxyacetamide?
The InChIKey is VJQCRKJUZACTID-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-26-11-15(23-20(27)12-28-16-5-3-2-4-6-16)10-17(26)22-24-21(25-31-22)14-7-8-18-19(9-14)30-13-29-18/h2-9,15,17H,10-13H2,1H3,(H,23,27)/t15-,17-/m0/s1.
What are the key properties of N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-2-phenoxyacetamide?
N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-2-phenoxyacetamide has a molecular weight of 422.44 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-2-phenoxyacetamide is sourced from PubChem (CID 28960977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).