2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone

C20H25N3O6S — CID 20912719

IUPAC2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESCOc1ccc(-c2noc(CSCC(=O)N3CCC4(CC3)OCCO4)n2)cc1OC
InChIInChI=1S/C20H25N3O6S/c1-25-15-4-3-14(11-16(15)26-2)19-21-17(29-22-19)12-30-13-18(24)23-7-5-20(6-8-23)27-9-10-28-20/h3-4,11H,5-10,12-13H2,1-2H3
InChIKeyQDONJZBRUXHWKR-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.35
Rot. Bonds7

About 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone

2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (PubChem CID 20912719) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.

Molecular Properties

Compound Name2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
PubChem CID20912719
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESCOc1ccc(-c2noc(CSCC(=O)N3CCC4(CC3)OCCO4)n2)cc1OC
InChIInChI=1S/C20H25N3O6S/c1-25-15-4-3-14(11-16(15)26-2)19-21-17(29-22-19)12-30-13-18(24)23-7-5-20(6-8-23)27-9-10-28-20/h3-4,11H,5-10,12-13H2,1-2H3
InChIKeyQDONJZBRUXHWKR-UHFFFAOYSA-N
XLogP2.35
TPSA96.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 50759793
3-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 2992728
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 50759778
1-[4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 53148685
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropanamide
CID 6492223
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(2,4,5-trimethoxyphenyl)methanone
CID 17250139
2-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-piperidin-1-ylethanone;hydrochloride
CID 120892860
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide
CID 3161681
N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]acetamide
CID 113165586
1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 134478036
3-(3,4-dimethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 2980841
1-[(2S)-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone
CID 95340972

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (CID 20912719) is 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.
What is the SMILES notation for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The canonical SMILES for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is COc1ccc(-c2noc(CSCC(=O)N3CCC4(CC3)OCCO4)n2)cc1OC.
What is the InChIKey of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The InChIKey is QDONJZBRUXHWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-25-15-4-3-14(11-16(15)26-2)19-21-17(29-22-19)12-30-13-18(24)23-7-5-20(6-8-23)27-9-10-28-20/h3-4,11H,5-10,12-13H2,1-2H3.
What are the key properties of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone has a molecular weight of 435.50 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is sourced from PubChem (CID 20912719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).