2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one

C20H27N3O4S — CID 42918665

IUPAC2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
SMILESCCC1CCCCN1C(=O)C(C)Sc1nnc(-c2ccc(OC)cc2OC)o1
InChIInChI=1S/C20H27N3O4S/c1-5-14-8-6-7-11-23(14)19(24)13(2)28-20-22-21-18(27-20)16-10-9-15(25-3)12-17(16)26-4/h9-10,12-14H,5-8,11H2,1-4H3
InChIKeyJGVGRNXBCUMSGP-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.03
Rot. Bonds7

About 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one

2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one (PubChem CID 42918665) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
PubChem CID42918665
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
SMILESCCC1CCCCN1C(=O)C(C)Sc1nnc(-c2ccc(OC)cc2OC)o1
InChIInChI=1S/C20H27N3O4S/c1-5-14-8-6-7-11-23(14)19(24)13(2)28-20-22-21-18(27-20)16-10-9-15(25-3)12-17(16)26-4/h9-10,12-14H,5-8,11H2,1-4H3
InChIKeyJGVGRNXBCUMSGP-UHFFFAOYSA-N
XLogP4.03
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-ethylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 78765300
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1172936
(2R)-N-(cyclopentylcarbamoyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9382731
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 3186837
(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 9262466
(2R)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 9382701
(2R)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
CID 9382728
(2-ethylpiperidin-1-yl)-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone
CID 110391726
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7534311
N-[(2S)-butan-2-yl]-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7661344
N-[(1S)-1-cyclopropylethyl]-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8644404
(2R)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 9382687

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one (CID 42918665) is 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one is CCC1CCCCN1C(=O)C(C)Sc1nnc(-c2ccc(OC)cc2OC)o1.
What is the InChIKey of 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
The InChIKey is JGVGRNXBCUMSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-5-14-8-6-7-11-23(14)19(24)13(2)28-20-22-21-18(27-20)16-10-9-15(25-3)12-17(16)26-4/h9-10,12-14H,5-8,11H2,1-4H3.
What are the key properties of 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one has a molecular weight of 405.52 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 42918665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).