(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one

C18H21N3O5S — CID 25415001

IUPAC(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)[C@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)o2)C[C@H](C)O1
InChIInChI=1S/C18H21N3O5S/c1-10-7-21(8-11(2)25-10)17(22)12(3)27-18-20-19-16(26-18)13-4-5-14-15(6-13)24-9-23-14/h4-6,10-12H,7-9H2,1-3H3/t10-,11+,12-/m0/s1
InChIKeyBOCVOJJPNBBAQJ-TUAOUCFPSA-N
MW391.45 g/mol
LogP2.58
Rot. Bonds4

About (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one

(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one (PubChem CID 25415001) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
PubChem CID25415001
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)[C@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)o2)C[C@H](C)O1
InChIInChI=1S/C18H21N3O5S/c1-10-7-21(8-11(2)25-10)17(22)12(3)27-18-20-19-16(26-18)13-4-5-14-15(6-13)24-9-23-14/h4-6,10-12H,7-9H2,1-3H3/t10-,11+,12-/m0/s1
InChIKeyBOCVOJJPNBBAQJ-TUAOUCFPSA-N
XLogP2.58
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one with MolForge

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Related Compounds

methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 9361963
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopentylpropanamide
CID 17390700
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25414674
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3878709
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7457765
N'-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide
CID 8939831
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one
CID 2086626
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]propanamide
CID 9361907
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 18076008
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 17417964
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 2680267
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7556761

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The IUPAC name of (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one (CID 25415001) is (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one.
What is the SMILES notation for (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The canonical SMILES for (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one is C[C@@H]1CN(C(=O)[C@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)o2)C[C@H](C)O1.
What is the InChIKey of (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The InChIKey is BOCVOJJPNBBAQJ-TUAOUCFPSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-10-7-21(8-11(2)25-10)17(22)12(3)27-18-20-19-16(26-18)13-4-5-14-15(6-13)24-9-23-14/h4-6,10-12H,7-9H2,1-3H3/t10-,11+,12-/m0/s1.
What are the key properties of (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one?
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one has a molecular weight of 391.45 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one is sourced from PubChem (CID 25415001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).